5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide

C25H26N4O4 — CID 11626488

IUPAC5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide
SMILESO=C(NC1CCC(NCc2ccncc2)CC1)c1cc(-c2ccc3c(c2)OCO3)c[nH]c1=O
InChIInChI=1S/C25H26N4O4/c30-24-21(11-18(14-28-24)17-1-6-22-23(12-17)33-15-32-22)25(31)29-20-4-2-19(3-5-20)27-13-16-7-9-26-10-8-16/h1,6-12,14,19-20,27H,2-5,13,15H2,(H,28,30)(H,29,31)
InChIKeyFYGBJQPDUGNJQP-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.00
Rot. Bonds6

About 5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide

5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide (PubChem CID 11626488) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide
PubChem CID11626488
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide
SMILESO=C(NC1CCC(NCc2ccncc2)CC1)c1cc(-c2ccc3c(c2)OCO3)c[nH]c1=O
InChIInChI=1S/C25H26N4O4/c30-24-21(11-18(14-28-24)17-1-6-22-23(12-17)33-15-32-22)25(31)29-20-4-2-19(3-5-20)27-13-16-7-9-26-10-8-16/h1,6-12,14,19-20,27H,2-5,13,15H2,(H,28,30)(H,29,31)
InChIKeyFYGBJQPDUGNJQP-UHFFFAOYSA-N
XLogP3.00
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide
CID 11555571
5-(1,3-benzodioxol-5-yl)-N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 11605000
4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 155202227
4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148941
7-(1,3-benzodioxol-5-yl)-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 42855325
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-ylmethylamino)-N-cyclopropylpyridine-2-carboxamide
CID 109179867
2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]amino]-N-cyclopropylbenzamide
CID 18144263
N-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine
CID 43282414
N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 26905962
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
6-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyridazine-3-carboxamide
CID 109113004

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide (CID 11626488) is 5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide is O=C(NC1CCC(NCc2ccncc2)CC1)c1cc(-c2ccc3c(c2)OCO3)c[nH]c1=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide?
The InChIKey is FYGBJQPDUGNJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c30-24-21(11-18(14-28-24)17-1-6-22-23(12-17)33-15-32-22)25(31)29-20-4-2-19(3-5-20)27-13-16-7-9-26-10-8-16/h1,6-12,14,19-20,27H,2-5,13,15H2,(H,28,30)(H,29,31).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-2-oxo-N-[4-(pyridin-4-ylmethylamino)cyclohexyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 11626488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).