N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide

C27H40N2O — CID 155752715

IUPACN-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide
SMILESCC1CCC2C(CCC3C2CCC2(C)C(CNC(=O)c4cccnc4)CCCC32)C1
InChIInChI=1S/C27H40N2O/c1-18-8-10-22-19(15-18)9-11-24-23(22)12-13-27(2)21(6-3-7-25(24)27)17-29-26(30)20-5-4-14-28-16-20/h4-5,14,16,18-19,21-25H,3,6-13,15,17H2,1-2H3,(H,29,30)
InChIKeyULCSWQCLPJDVQE-UHFFFAOYSA-N
MW408.63 g/mol
LogP6.11
Rot. Bonds3

About N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide

N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide (PubChem CID 155752715) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide
PubChem CID155752715
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC NameN-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide
SMILESCC1CCC2C(CCC3C2CCC2(C)C(CNC(=O)c4cccnc4)CCCC32)C1
InChIInChI=1S/C27H40N2O/c1-18-8-10-22-19(15-18)9-11-24-23(22)12-13-27(2)21(6-3-7-25(24)27)17-29-26(30)20-5-4-14-28-16-20/h4-5,14,16,18-19,21-25H,3,6-13,15,17H2,1-2H3,(H,29,30)
InChIKeyULCSWQCLPJDVQE-UHFFFAOYSA-N
XLogP6.11
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide (CID 155752715) is N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide is CC1CCC2C(CCC3C2CCC2(C)C(CNC(=O)c4cccnc4)CCCC32)C1.
What is the InChIKey of N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide?
The InChIKey is ULCSWQCLPJDVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O/c1-18-8-10-22-19(15-18)9-11-24-23(22)12-13-27(2)21(6-3-7-25(24)27)17-29-26(30)20-5-4-14-28-16-20/h4-5,14,16,18-19,21-25H,3,6-13,15,17H2,1-2H3,(H,29,30).
What are the key properties of N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide?
N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide has a molecular weight of 408.63 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 155752715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).