N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide

C25H29ClN2O2 — CID 51534256

IUPACN-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
SMILESO=C(N[C@H](CC(=O)N1CCC[C@H]2CCCC[C@@H]21)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C25H29ClN2O2/c26-21-14-6-5-13-20(21)25(30)27-22(18-9-2-1-3-10-18)17-24(29)28-16-8-12-19-11-4-7-15-23(19)28/h1-3,5-6,9-10,13-14,19,22-23H,4,7-8,11-12,15-17H2,(H,27,30)/t19-,22-,23+/m1/s1
InChIKeyXSWOYSLTOJPIPW-PTUXOGIPSA-N
MW424.97 g/mol
LogP5.38
Rot. Bonds5

About N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide

N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide (PubChem CID 51534256) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
PubChem CID51534256
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC NameN-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
SMILESO=C(N[C@H](CC(=O)N1CCC[C@H]2CCCC[C@@H]21)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C25H29ClN2O2/c26-21-14-6-5-13-20(21)25(30)27-22(18-9-2-1-3-10-18)17-24(29)28-16-8-12-19-11-4-7-15-23(19)28/h1-3,5-6,9-10,13-14,19,22-23H,4,7-8,11-12,15-17H2,(H,27,30)/t19-,22-,23+/m1/s1
InChIKeyXSWOYSLTOJPIPW-PTUXOGIPSA-N
XLogP5.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide?
The IUPAC name of N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide (CID 51534256) is N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide.
What is the SMILES notation for N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide?
The canonical SMILES for N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide is O=C(N[C@H](CC(=O)N1CCC[C@H]2CCCC[C@@H]21)c1ccccc1)c1ccccc1Cl.
What is the InChIKey of N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide?
The InChIKey is XSWOYSLTOJPIPW-PTUXOGIPSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c26-21-14-6-5-13-20(21)25(30)27-22(18-9-2-1-3-10-18)17-24(29)28-16-8-12-19-11-4-7-15-23(19)28/h1-3,5-6,9-10,13-14,19,22-23H,4,7-8,11-12,15-17H2,(H,27,30)/t19-,22-,23+/m1/s1.
What are the key properties of N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide?
N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide has a molecular weight of 424.97 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide is sourced from PubChem (CID 51534256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).