N-[4-[2-[(8S)-4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]-2-methylquinoline-5-carboxamide

C33H39N3O2 — CID 143116082

IUPACN-[4-[2-[(8S)-4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]-2-methylquinoline-5-carboxamide
SMILESCCCC(=O)c1ccc2c(c1)C1CC[C@@H]2N1CCC1CCC(NC(=O)c2cccc3nc(C)ccc23)CC1
InChIInChI=1S/C33H39N3O2/c1-3-5-32(37)23-11-15-26-28(20-23)31-17-16-30(26)36(31)19-18-22-9-12-24(13-10-22)35-33(38)27-6-4-7-29-25(27)14-8-21(2)34-29/h4,6-8,11,14-15,20,22,24,30-31H,3,5,9-10,12-13,16-19H2,1-2H3,(H,35,38)/t22?,24?,30-,31?/m0/s1
InChIKeyGHCPPPCIJLQNDP-ZFLFWDGKSA-N
MW509.69 g/mol
LogP7.10
Rot. Bonds8

About N-[4-[2-[(8S)-4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]-2-methylquinoline-5-carboxamide

N-[4-[2-[(8S)-4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]-2-methylquinoline-5-carboxamide (PubChem CID 143116082) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is N-[4-[2-[(8S)-4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]-2-methylquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(8S)-4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]-2-methylquinoline-5-carboxamide
PubChem CID143116082
Molecular FormulaC33H39N3O2
Molecular Weight509.69 g/mol
Exact Mass509.30
IUPAC NameN-[4-[2-[(8S)-4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]-2-methylquinoline-5-carboxamide
SMILESCCCC(=O)c1ccc2c(c1)C1CC[C@@H]2N1CCC1CCC(NC(=O)c2cccc3nc(C)ccc23)CC1
InChIInChI=1S/C33H39N3O2/c1-3-5-32(37)23-11-15-26-28(20-23)31-17-16-30(26)36(31)19-18-22-9-12-24(13-10-22)35-33(38)27-6-4-7-29-25(27)14-8-21(2)34-29/h4,6-8,11,14-15,20,22,24,30-31H,3,5,9-10,12-13,16-19H2,1-2H3,(H,35,38)/t22?,24?,30-,31?/m0/s1
InChIKeyGHCPPPCIJLQNDP-ZFLFWDGKSA-N
XLogP7.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[2-[(8S)-4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]-2-methylquinoline-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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(8S)-4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]-2-methylquinoline-5-carboxamide?
The IUPAC name of N-[4-[2-[(8S)-4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]-2-methylquinoline-5-carboxamide (CID 143116082) is N-[4-[2-[(8S)-4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]-2-methylquinoline-5-carboxamide.
What is the SMILES notation for N-[4-[2-[(8S)-4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]-2-methylquinoline-5-carboxamide?
The canonical SMILES for N-[4-[2-[(8S)-4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]-2-methylquinoline-5-carboxamide is CCCC(=O)c1ccc2c(c1)C1CC[C@@H]2N1CCC1CCC(NC(=O)c2cccc3nc(C)ccc23)CC1.
What is the InChIKey of N-[4-[2-[(8S)-4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]-2-methylquinoline-5-carboxamide?
The InChIKey is GHCPPPCIJLQNDP-ZFLFWDGKSA-N. The full InChI is InChI=1S/C33H39N3O2/c1-3-5-32(37)23-11-15-26-28(20-23)31-17-16-30(26)36(31)19-18-22-9-12-24(13-10-22)35-33(38)27-6-4-7-29-25(27)14-8-21(2)34-29/h4,6-8,11,14-15,20,22,24,30-31H,3,5,9-10,12-13,16-19H2,1-2H3,(H,35,38)/t22?,24?,30-,31?/m0/s1.
What are the key properties of N-[4-[2-[(8S)-4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]-2-methylquinoline-5-carboxamide?
N-[4-[2-[(8S)-4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]-2-methylquinoline-5-carboxamide has a molecular weight of 509.69 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(8S)-4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]-2-methylquinoline-5-carboxamide is sourced from PubChem (CID 143116082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).