chempirical

Icg-001

C33H32N4O4CAS 847591-62-2548.64 g/mol

Open in Covalent MOL file
NNONOOHONH
AmideLactamPhenolUrea

Properties

Molecular formula
C33H32N4O4
Molar mass
548.64 g/mol
Exact mass
548.2424 Da
logP
4.27Crippen estimate
Polar surface area
93.2 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
6
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
847591-62-2
SMILES
C1CN([C@H]2CN(C(=O)[C@@H](N2C1=O)CC3=CC=C(C=C3)O)CC4=CC=CC5=CC=CC=C54)C(=O)NCC6=CC=CC=C6
InChIKey
HQWTUOLCGKIECB-XZWHSSHBSA-N
InChI
InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)/t29-,30+/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • (6S,9aS)-N-benzyl-6-(4-hydroxybenzyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxooctahydro-1H-pyrazino[1,2-a]pyrimidine-1-carboxamide

Work with Icg-001

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

Endomorphin 2141801-26-531 % similar Endomorphin-1189388-22-531 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook