3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide

C25H33N5O2 — CID 130459738

IUPAC3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide
SMILES[H]/N=C/c1c(NC2CCCC2)cccc1C(=O)NCc1c(CN2CCCC2)cc(C)[nH]c1=O
InChIInChI=1S/C25H33N5O2/c1-17-13-18(16-30-11-4-5-12-30)22(25(32)28-17)15-27-24(31)20-9-6-10-23(21(20)14-26)29-19-7-2-3-8-19/h6,9-10,13-14,19,26,29H,2-5,7-8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/b26-14+
InChIKeyUKUHHEZPRGBUNW-VULFUBBASA-N
MW435.57 g/mol
LogP3.56
Rot. Bonds8

About 3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide

3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide (PubChem CID 130459738) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide
PubChem CID130459738
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide
SMILES[H]/N=C/c1c(NC2CCCC2)cccc1C(=O)NCc1c(CN2CCCC2)cc(C)[nH]c1=O
InChIInChI=1S/C25H33N5O2/c1-17-13-18(16-30-11-4-5-12-30)22(25(32)28-17)15-27-24(31)20-9-6-10-23(21(20)14-26)29-19-7-2-3-8-19/h6,9-10,13-14,19,26,29H,2-5,7-8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/b26-14+
InChIKeyUKUHHEZPRGBUNW-VULFUBBASA-N
XLogP3.56
TPSA101.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide
CID 123422408
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
CID 130460281
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 130460056
(2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide
CID 130460106
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
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide
CID 123882195
3-(cyclopentylamino)-5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoylbenzamide
CID 130460078
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[3-[3-(methylamino)propoxy]phenyl]benzamide
CID 148682622
5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide
CID 130460089
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(4-hydroxybutyl)phenyl]-2-methanimidoylbenzamide;3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-2-methanimidoylbenzamide
CID 158277388
tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate
CID 130460072
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-[4-(morpholin-4-ylmethyl)phenyl]-2-(propan-2-ylamino)pyridine-4-carboxamide
CID 130459985

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide?
The IUPAC name of 3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide (CID 130459738) is 3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide?
The canonical SMILES for 3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide is [H]/N=C/c1c(NC2CCCC2)cccc1C(=O)NCc1c(CN2CCCC2)cc(C)[nH]c1=O.
What is the InChIKey of 3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide?
The InChIKey is UKUHHEZPRGBUNW-VULFUBBASA-N. The full InChI is InChI=1S/C25H33N5O2/c1-17-13-18(16-30-11-4-5-12-30)22(25(32)28-17)15-27-24(31)20-9-6-10-23(21(20)14-26)29-19-7-2-3-8-19/h6,9-10,13-14,19,26,29H,2-5,7-8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/b26-14+.
What are the key properties of 3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide?
3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide has a molecular weight of 435.57 g/mol, XLogP of 3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide is sourced from PubChem (CID 130459738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).