5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide

C26H28N4O4 — CID 11605000

IUPAC5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCc1cc(CN2CCN(C)CC2)ccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)c[nH]c1=O
InChIInChI=1S/C26H28N4O4/c1-17-11-18(15-30-9-7-29(2)8-10-30)3-5-22(17)28-26(32)21-12-20(14-27-25(21)31)19-4-6-23-24(13-19)34-16-33-23/h3-6,11-14H,7-10,15-16H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyOQVUDTDBIBTLRU-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.08
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide

5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 11605000) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID11605000
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCc1cc(CN2CCN(C)CC2)ccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)c[nH]c1=O
InChIInChI=1S/C26H28N4O4/c1-17-11-18(15-30-9-7-29(2)8-10-30)3-5-22(17)28-26(32)21-12-20(14-27-25(21)31)19-4-6-23-24(13-19)34-16-33-23/h3-6,11-14H,7-10,15-16H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyOQVUDTDBIBTLRU-UHFFFAOYSA-N
XLogP3.08
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 11670116
5-(1,3-benzodioxol-5-yl)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxopyridine-3-carboxamide
CID 73013950
3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027415
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide
CID 108524161
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2571773
3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027513
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-N-(2,4,6-trimethylphenyl)acetamide
CID 44902587
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 109029257
5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide
CID 11626488
1-[3-[4-(1,3-benzodioxol-5-yl)phenyl]propyl]-4-methylpiperazine
CID 170864258
2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid
CID 58508844
3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19513308

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide (CID 11605000) is 5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide is Cc1cc(CN2CCN(C)CC2)ccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)c[nH]c1=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is OQVUDTDBIBTLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-17-11-18(15-30-9-7-29(2)8-10-30)3-5-22(17)28-26(32)21-12-20(14-27-25(21)31)19-4-6-23-24(13-19)34-16-33-23/h3-6,11-14H,7-10,15-16H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 11605000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).