3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide

About 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide

3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide (PubChem CID 130459778) has the molecular formula C31H44N6O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name	3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide
PubChem CID	130459778
Molecular Formula	C31H44N6O2
Molecular Weight	532.73 g/mol
Exact Mass	532.35
IUPAC Name	3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide
SMILES	[H]/N=C/c1c(NC2CCCC2)cc(C2CCN(C3CCNCC3)CC2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChI	InChI=1S/C31H44N6O2/c1-20-15-21(2)35-31(39)28(20)19-34-30(38)26-16-23(17-29(27(26)18-32)36-24-5-3-4-6-24)22-9-13-37(14-10-22)25-7-11-33-12-8-25/h15-18,22,24-25,32-33,36H,3-14,19H2,1-2H3,(H,34,38)(H,35,39)/b32-18+
InChIKey	BWIKASFMCAMSFX-KCSSXMTESA-N
XLogP	4.21
TPSA	113.11 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide?

The IUPAC name of 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide (CID 130459778) is 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide.

What is the SMILES notation for 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide?

The canonical SMILES for 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide is [H]/N=C/c1c(NC2CCCC2)cc(C2CCN(C3CCNCC3)CC2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O.

What is the InChIKey of 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide?

The InChIKey is BWIKASFMCAMSFX-KCSSXMTESA-N. The full InChI is InChI=1S/C31H44N6O2/c1-20-15-21(2)35-31(39)28(20)19-34-30(38)26-16-23(17-29(27(26)18-32)36-24-5-3-4-6-24)22-9-13-37(14-10-22)25-7-11-33-12-8-25/h15-18,22,24-25,32-33,36H,3-14,19H2,1-2H3,(H,34,38)(H,35,39)/b32-18+.

What are the key properties of 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide?

3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide has a molecular weight of 532.73 g/mol, XLogP of 4.21, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide is sourced from PubChem (CID 130459778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).