N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide

C26H26N6O3 — CID 171622477

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(Nc4ccc5c(=O)[nH]ccc5c4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C26H26N6O3/c1-31-12-14-32(15-13-31)20-5-2-18(3-6-20)30-26(35)23-22(9-11-28-25(23)34)29-19-4-7-21-17(16-19)8-10-27-24(21)33/h2-11,16H,12-15H2,1H3,(H,27,33)(H,30,35)(H2,28,29,34)
InChIKeyKRAIYFSKVYRZED-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.96
Rot. Bonds5

About N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide (PubChem CID 171622477) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide
PubChem CID171622477
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(Nc4ccc5c(=O)[nH]ccc5c4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C26H26N6O3/c1-31-12-14-32(15-13-31)20-5-2-18(3-6-20)30-26(35)23-22(9-11-28-25(23)34)29-19-4-7-21-17(16-19)8-10-27-24(21)33/h2-11,16H,12-15H2,1H3,(H,27,33)(H,30,35)(H2,28,29,34)
InChIKeyKRAIYFSKVYRZED-UHFFFAOYSA-N
XLogP2.96
TPSA113.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622693
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxo-1H-pyridine-3-carboxamide
CID 171622457
4-amino-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 127030119
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-phenylpiperidin-4-yl)amino]-1H-pyridine-3-carboxamide
CID 171622753
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-phenyl-1H-pyridine-3-carboxamide
CID 110650851
4-[[4-(dimethylamino)cyclohexyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622618
4-[[4-(2-methoxyethyl)-3-pyridinyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622575
4-[[4-(2-hydroxypropyl)-3-pyridinyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622491
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide
CID 171622784
4-[(4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622754
N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide
CID 171622613
4-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide
CID 171622694

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide (CID 171622477) is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(NC(=O)c3c(Nc4ccc5c(=O)[nH]ccc5c4)cc[nH]c3=O)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide?
The InChIKey is KRAIYFSKVYRZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-31-12-14-32(15-13-31)20-5-2-18(3-6-20)30-26(35)23-22(9-11-28-25(23)34)29-19-4-7-21-17(16-19)8-10-27-24(21)33/h2-11,16H,12-15H2,1H3,(H,27,33)(H,30,35)(H2,28,29,34).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 171622477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).