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

C31H39N5O3 — CID 148682622

IUPAC3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[3-[3-(methylamino)propoxy]phenyl]benzamide
SMILES[H]/N=C/c1c(NC2CCCC2)cc(-c2cccc(OCCCNC)c2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C31H39N5O3/c1-20-14-21(2)35-31(38)28(20)19-34-30(37)26-16-23(17-29(27(26)18-32)36-24-9-4-5-10-24)22-8-6-11-25(15-22)39-13-7-12-33-3/h6,8,11,14-18,24,32-33,36H,4-5,7,9-10,12-13,19H2,1-3H3,(H,34,37)(H,35,38)/b32-18+
InChIKeyNRXOTRUJFWYIEY-KCSSXMTESA-N
MW529.69 g/mol
LogP4.93
Rot. Bonds12

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

3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[3-[3-(methylamino)propoxy]phenyl]benzamide (PubChem CID 148682622) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[3-[3-(methylamino)propoxy]phenyl]benzamide.

Molecular Properties

Compound Name3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[3-[3-(methylamino)propoxy]phenyl]benzamide
PubChem CID148682622
Molecular FormulaC31H39N5O3
Molecular Weight529.69 g/mol
Exact Mass529.31
IUPAC Name3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[3-[3-(methylamino)propoxy]phenyl]benzamide
SMILES[H]/N=C/c1c(NC2CCCC2)cc(-c2cccc(OCCCNC)c2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C31H39N5O3/c1-20-14-21(2)35-31(38)28(20)19-34-30(37)26-16-23(17-29(27(26)18-32)36-24-9-4-5-10-24)22-8-6-11-25(15-22)39-13-7-12-33-3/h6,8,11,14-18,24,32-33,36H,4-5,7,9-10,12-13,19H2,1-3H3,(H,34,37)(H,35,38)/b32-18+
InChIKeyNRXOTRUJFWYIEY-KCSSXMTESA-N
XLogP4.93
TPSA119.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[3-[3-(methylamino)propoxy]phenyl]benzamide?
The IUPAC name of 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[3-[3-(methylamino)propoxy]phenyl]benzamide (CID 148682622) is 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[3-[3-(methylamino)propoxy]phenyl]benzamide.
What is the SMILES notation for 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[3-[3-(methylamino)propoxy]phenyl]benzamide?
The canonical SMILES for 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[3-[3-(methylamino)propoxy]phenyl]benzamide is [H]/N=C/c1c(NC2CCCC2)cc(-c2cccc(OCCCNC)c2)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-[3-[3-(methylamino)propoxy]phenyl]benzamide?
The InChIKey is NRXOTRUJFWYIEY-KCSSXMTESA-N. The full InChI is InChI=1S/C31H39N5O3/c1-20-14-21(2)35-31(38)28(20)19-34-30(37)26-16-23(17-29(27(26)18-32)36-24-9-4-5-10-24)22-8-6-11-25(15-22)39-13-7-12-33-3/h6,8,11,14-18,24,32-33,36H,4-5,7,9-10,12-13,19H2,1-3H3,(H,34,37)(H,35,38)/b32-18+.
What are the key properties of 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[3-[3-(methylamino)propoxy]phenyl]benzamide?
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[3-[3-(methylamino)propoxy]phenyl]benzamide has a molecular weight of 529.69 g/mol, XLogP of 4.93, 12 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-[3-[3-(methylamino)propoxy]phenyl]benzamide is sourced from PubChem (CID 148682622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).