N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(2-phenylethylamino)-1H-pyridine-3-carboxamide

C25H29N5O2 — CID 25192905

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(2-phenylethylamino)-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(NCCc4ccccc4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C25H29N5O2/c1-29-15-17-30(18-16-29)21-9-7-20(8-10-21)28-25(32)23-22(12-14-27-24(23)31)26-13-11-19-5-3-2-4-6-19/h2-10,12,14H,11,13,15-18H2,1H3,(H,28,32)(H2,26,27,31)
InChIKeyFFISLEBJBDWQBI-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.03
Rot. Bonds7

About N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(2-phenylethylamino)-1H-pyridine-3-carboxamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(2-phenylethylamino)-1H-pyridine-3-carboxamide (PubChem CID 25192905) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(2-phenylethylamino)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(2-phenylethylamino)-1H-pyridine-3-carboxamide
PubChem CID25192905
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(2-phenylethylamino)-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(NCCc4ccccc4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C25H29N5O2/c1-29-15-17-30(18-16-29)21-9-7-20(8-10-21)28-25(32)23-22(12-14-27-24(23)31)26-13-11-19-5-3-2-4-6-19/h2-10,12,14H,11,13,15-18H2,1H3,(H,28,32)(H2,26,27,31)
InChIKeyFFISLEBJBDWQBI-UHFFFAOYSA-N
XLogP3.03
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(2-phenylethylamino)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(2-phenylethylamino)-1H-pyridine-3-carboxamide (CID 25192905) is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(2-phenylethylamino)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(2-phenylethylamino)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(2-phenylethylamino)-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(NC(=O)c3c(NCCc4ccccc4)cc[nH]c3=O)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(2-phenylethylamino)-1H-pyridine-3-carboxamide?
The InChIKey is FFISLEBJBDWQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-29-15-17-30(18-16-29)21-9-7-20(8-10-21)28-25(32)23-22(12-14-27-24(23)31)26-13-11-19-5-3-2-4-6-19/h2-10,12,14H,11,13,15-18H2,1H3,(H,28,32)(H2,26,27,31).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(2-phenylethylamino)-1H-pyridine-3-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(2-phenylethylamino)-1H-pyridine-3-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(2-phenylethylamino)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 25192905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).