[2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone

C29H29NO3 — CID 59285619

IUPAC[2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1C(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C29H29NO3/c31-27(21-11-3-1-4-12-21)23-15-7-8-16-24(23)28(32)30-20-19-29(33,22-13-5-2-6-14-22)25-17-9-10-18-26(25)30/h1-8,11-16,25-26,33H,9-10,17-20H2/t25-,26-,29-/m1/s1
InChIKeyZXQATYNAIZNXDA-WWPJHQMMSA-N
MW439.56 g/mol
LogP5.21
Rot. Bonds4

About [2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone

[2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone (PubChem CID 59285619) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is [2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone
PubChem CID59285619
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Name[2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1C(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C29H29NO3/c31-27(21-11-3-1-4-12-21)23-15-7-8-16-24(23)28(32)30-20-19-29(33,22-13-5-2-6-14-22)25-17-9-10-18-26(25)30/h1-8,11-16,25-26,33H,9-10,17-20H2/t25-,26-,29-/m1/s1
InChIKeyZXQATYNAIZNXDA-WWPJHQMMSA-N
XLogP5.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chlorophenyl)methanone
CID 140548956
3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one
CID 59285609
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-phenylphenyl)methanone
CID 140549023
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone
CID 57454531
[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone
CID 59285574
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-2-ylmethanone
CID 140548949
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-indol-4-yl)methanone
CID 59285591
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 59285813
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone
CID 140548878
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-fluoro-3-pyridinyl)methanone
CID 140549002
7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 59285601
[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 133125106

Frequently Asked Questions

What is the IUPAC name of [2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone?
The IUPAC name of [2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone (CID 59285619) is [2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone?
The canonical SMILES for [2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccccc1C(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@H]21.
What is the InChIKey of [2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone?
The InChIKey is ZXQATYNAIZNXDA-WWPJHQMMSA-N. The full InChI is InChI=1S/C29H29NO3/c31-27(21-11-3-1-4-12-21)23-15-7-8-16-24(23)28(32)30-20-19-29(33,22-13-5-2-6-14-22)25-17-9-10-18-26(25)30/h1-8,11-16,25-26,33H,9-10,17-20H2/t25-,26-,29-/m1/s1.
What are the key properties of [2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone?
[2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone has a molecular weight of 439.56 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone is sourced from PubChem (CID 59285619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).