N-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline

C39H61N3OS — CID 144522548

IUPACN-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline
SMILESCC1CC2CC(CC(C)(C(N)=C3CCC3)C2)C1NC(=O)C1(C)CCCCC1.CCC(C)C.CSc1cccc2cccnc12
InChIInChI=1S/C24H40N2O.C10H9NS.C5H12/c1-16-12-17-13-19(15-24(3,14-17)21(25)18-8-7-9-18)20(16)26-22(27)23(2)10-5-4-6-11-23;1-12-9-6-2-4-8-5-3-7-11-10(8)9;1-4-5(2)3/h16-17,19-20H,4-15,25H2,1-3H3,(H,26,27);2-7H,1H3;5H,4H2,1-3H3
InChIKeyMKLDQAPDGOCBAN-UHFFFAOYSA-N
MW620.00 g/mol
LogP10.31
Rot. Bonds5

About N-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline

N-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline (PubChem CID 144522548) has the molecular formula C39H61N3OS and a molecular weight of 620.00 g/mol. Its IUPAC name is N-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline.

Molecular Properties

Compound NameN-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline
PubChem CID144522548
Molecular FormulaC39H61N3OS
Molecular Weight620.00 g/mol
Exact Mass619.45
IUPAC NameN-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline
SMILESCC1CC2CC(CC(C)(C(N)=C3CCC3)C2)C1NC(=O)C1(C)CCCCC1.CCC(C)C.CSc1cccc2cccnc12
InChIInChI=1S/C24H40N2O.C10H9NS.C5H12/c1-16-12-17-13-19(15-24(3,14-17)21(25)18-8-7-9-18)20(16)26-22(27)23(2)10-5-4-6-11-23;1-12-9-6-2-4-8-5-3-7-11-10(8)9;1-4-5(2)3/h16-17,19-20H,4-15,25H2,1-3H3,(H,26,27);2-7H,1H3;5H,4H2,1-3H3
InChIKeyMKLDQAPDGOCBAN-UHFFFAOYSA-N
XLogP10.31
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.00
LogP ≤ 510.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline 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-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline?
The IUPAC name of N-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline (CID 144522548) is N-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline.
What is the SMILES notation for N-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline?
The canonical SMILES for N-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline is CC1CC2CC(CC(C)(C(N)=C3CCC3)C2)C1NC(=O)C1(C)CCCCC1.CCC(C)C.CSc1cccc2cccnc12.
What is the InChIKey of N-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline?
The InChIKey is MKLDQAPDGOCBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O.C10H9NS.C5H12/c1-16-12-17-13-19(15-24(3,14-17)21(25)18-8-7-9-18)20(16)26-22(27)23(2)10-5-4-6-11-23;1-12-9-6-2-4-8-5-3-7-11-10(8)9;1-4-5(2)3/h16-17,19-20H,4-15,25H2,1-3H3,(H,26,27);2-7H,1H3;5H,4H2,1-3H3.
What are the key properties of N-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline?
N-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline has a molecular weight of 620.00 g/mol, XLogP of 10.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline is sourced from PubChem (CID 144522548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).