4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide

C25H27N5O4 — CID 171622693

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(Nc4ccc5c(c4)OCCO5)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C25H27N5O4/c1-29-10-12-30(13-11-29)19-5-2-17(3-6-19)28-25(32)23-20(8-9-26-24(23)31)27-18-4-7-21-22(16-18)34-15-14-33-21/h2-9,16H,10-15H2,1H3,(H,28,32)(H2,26,27,31)
InChIKeyHGUAOMCCGVKZST-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.89
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide

4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 171622693) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID171622693
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(Nc4ccc5c(c4)OCCO5)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C25H27N5O4/c1-29-10-12-30(13-11-29)19-5-2-17(3-6-19)28-25(32)23-20(8-9-26-24(23)31)27-18-4-7-21-22(16-18)34-15-14-33-21/h2-9,16H,10-15H2,1H3,(H,28,32)(H2,26,27,31)
InChIKeyHGUAOMCCGVKZST-UHFFFAOYSA-N
XLogP2.89
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide
CID 171622477
4-amino-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 127030119
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-[[4-(dimethylamino)cyclohexyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622618
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
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide
CID 171622784
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-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide
CID 171622613
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
4-[4-[[4-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-ylamino)-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide
CID 171622722

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (CID 171622693) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(NC(=O)c3c(Nc4ccc5c(c4)OCCO5)cc[nH]c3=O)cc2)CC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is HGUAOMCCGVKZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-29-10-12-30(13-11-29)19-5-2-17(3-6-19)28-25(32)23-20(8-9-26-24(23)31)27-18-4-7-21-22(16-18)34-15-14-33-21/h2-9,16H,10-15H2,1H3,(H,28,32)(H2,26,27,31).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 171622693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).