1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

C24H29N5O4 — CID 55853197

IUPAC1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1cccnc1)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)CC1
InChIInChI=1S/C24H29N5O4/c30-23(26-17-18-5-4-10-25-16-18)19-8-13-28(14-9-19)24(31)21-15-20(29(32)33)6-7-22(21)27-11-2-1-3-12-27/h4-7,10,15-16,19H,1-3,8-9,11-14,17H2,(H,26,30)
InChIKeyBDEYHKXVCAGDFL-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.15
Rot. Bonds6

About 1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 55853197) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
PubChem CID55853197
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1cccnc1)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)CC1
InChIInChI=1S/C24H29N5O4/c30-23(26-17-18-5-4-10-25-16-18)19-8-13-28(14-9-19)24(31)21-15-20(29(32)33)6-7-22(21)27-11-2-1-3-12-27/h4-7,10,15-16,19H,1-3,8-9,11-14,17H2,(H,26,30)
InChIKeyBDEYHKXVCAGDFL-UHFFFAOYSA-N
XLogP3.15
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31882508
1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133453814
5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055034
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 55930537
4-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 71166492
1-(4-methyl-5-nitro-2-pyridinyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133329016
(4aS,5R)-3-methyl-8-nitro-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129422650
1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 796244
(5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226307
N-[(3-fluorophenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55595706
1-(1-benzothiophene-2-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 55601176

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (CID 55853197) is 1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is O=C(NCc1cccnc1)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)CC1.
What is the InChIKey of 1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The InChIKey is BDEYHKXVCAGDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c30-23(26-17-18-5-4-10-25-16-18)19-8-13-28(14-9-19)24(31)21-15-20(29(32)33)6-7-22(21)27-11-2-1-3-12-27/h4-7,10,15-16,19H,1-3,8-9,11-14,17H2,(H,26,30).
What are the key properties of 1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 55853197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).