N-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

C31H38N4O — CID 145451582

IUPACN-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCC3CN(c4ccccc4)C[C@@H]3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C31H38N4O/c36-31(29-8-4-10-30-28(29)9-5-17-32-30)33-26-13-11-23(12-14-26)15-18-34-19-16-24-21-35(22-25(24)20-34)27-6-2-1-3-7-27/h1-10,17,23-26H,11-16,18-22H2,(H,33,36)/t23?,24?,25-,26?/m0/s1
InChIKeyXKIOBCRGUACSET-BBJQCEGISA-N
MW482.67 g/mol
LogP5.37
Rot. Bonds6

About N-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

N-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 145451582) has the molecular formula C31H38N4O and a molecular weight of 482.67 g/mol. Its IUPAC name is N-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
PubChem CID145451582
Molecular FormulaC31H38N4O
Molecular Weight482.67 g/mol
Exact Mass482.30
IUPAC NameN-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCC3CN(c4ccccc4)C[C@@H]3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C31H38N4O/c36-31(29-8-4-10-30-28(29)9-5-17-32-30)33-26-13-11-23(12-14-26)15-18-34-19-16-24-21-35(22-25(24)20-34)27-6-2-1-3-7-27/h1-10,17,23-26H,11-16,18-22H2,(H,33,36)/t23?,24?,25-,26?/m0/s1
InChIKeyXKIOBCRGUACSET-BBJQCEGISA-N
XLogP5.37
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide 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

N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
CID 138670641
N-[4-[2-(2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)ethyl]cyclohexyl]quinoline-5-carboxamide
CID 138671048
2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone
CID 157447250
N-(4-ethylcyclohexyl)quinoline-5-carboxamide
CID 145451400
N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide
CID 11576059
N-[4-[2-[2-(4-methylpiperidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
CID 138671002
N-[4-[2-(2-methoxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethyl]cyclohexyl]quinoline-5-carboxamide
CID 138671303
N-[4-[2-[2-[2-(trifluoromethoxy)ethoxy]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
CID 138671252
N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide
CID 5311096
N-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
CID 138671130
2-[4-[2-(2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone
CID 162073530
N-[4-[2-[2-(2,2-difluoroethoxy)-4-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
CID 138671363

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The IUPAC name of N-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 145451582) is N-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The canonical SMILES for N-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is O=C(NC1CCC(CCN2CCC3CN(c4ccccc4)C[C@@H]3C2)CC1)c1cccc2ncccc12.
What is the InChIKey of N-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The InChIKey is XKIOBCRGUACSET-BBJQCEGISA-N. The full InChI is InChI=1S/C31H38N4O/c36-31(29-8-4-10-30-28(29)9-5-17-32-30)33-26-13-11-23(12-14-26)15-18-34-19-16-24-21-35(22-25(24)20-34)27-6-2-1-3-7-27/h1-10,17,23-26H,11-16,18-22H2,(H,33,36)/t23?,24?,25-,26?/m0/s1.
What are the key properties of N-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
N-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 482.67 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 145451582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).