Cyclohexyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

C₂₅H₃₀N₂O₅CAS 313967-18-9438.52 g/mol

Open in Covalent MOL file

Alkene Ester Ketone Nitro Secondary amine

Properties

Molecular formula: C₂₅H₃₀N₂O₅
Molar mass: 438.52 g/mol
Exact mass: 438.2155 Da
logP: 5.07Crippen estimate
Polar surface area: 98.5 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

313967-18-9

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)OC4CCCCC4

InChIKey

SWWVFYHSSOWZMF-UHFFFAOYSA-N

InChI

InChI=1S/C25H30N2O5/c1-15-21(24(29)32-18-7-5-4-6-8-18)22(16-9-11-17(12-10-16)27(30)31)23-19(26-15)13-25(2,3)14-20(23)28/h9-12,18,22,26H,4-8,13-14H2,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Fli-06

Work with Cyclohexyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benidipine105979-17-743 % similar Benidipine hydrochloride91599-74-541 % similar Barnidipine104713-75-941 % similar Nimodipine66085-59-440 % similar Azelnidipine123524-52-740 % similar Barnidipine hydrochloride104757-53-139 % similar Nitrendipine39562-70-439 % similar 2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid monomethyl ester74936-72-438 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Quinapril85441-61-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook