(2-nitrophenyl) 4-[6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidine-1-carboxylate

C25H25N5O5 — CID 5019543

IUPAC(2-nitrophenyl) 4-[6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidine-1-carboxylate
SMILESCc1ccc(C(=O)NCc2cccnc2)c(C2CCN(C(=O)Oc3ccccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C25H25N5O5/c1-17-8-9-20(24(31)27-16-18-5-4-12-26-15-18)23(28-17)19-10-13-29(14-11-19)25(32)35-22-7-3-2-6-21(22)30(33)34/h2-9,12,15,19H,10-11,13-14,16H2,1H3,(H,27,31)
InChIKeyBNSSETDZKGYKRH-UHFFFAOYSA-N
MW475.51 g/mol
LogP4.00
Rot. Bonds6

About (2-nitrophenyl) 4-[6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidine-1-carboxylate

(2-nitrophenyl) 4-[6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 5019543) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is (2-nitrophenyl) 4-[6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2-nitrophenyl) 4-[6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidine-1-carboxylate
PubChem CID5019543
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Name(2-nitrophenyl) 4-[6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidine-1-carboxylate
SMILESCc1ccc(C(=O)NCc2cccnc2)c(C2CCN(C(=O)Oc3ccccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C25H25N5O5/c1-17-8-9-20(24(31)27-16-18-5-4-12-26-15-18)23(28-17)19-10-13-29(14-11-19)25(32)35-22-7-3-2-6-21(22)30(33)34/h2-9,12,15,19H,10-11,13-14,16H2,1H3,(H,27,31)
InChIKeyBNSSETDZKGYKRH-UHFFFAOYSA-N
XLogP4.00
TPSA127.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(benzylcarbamoyl)piperidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 46069124
N-(cyclohexylmethyl)-6-methyl-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 46044852
N-[(4-fluorophenyl)methyl]-6-methyl-2-[1-(2-phenylacetyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42868042
2-methyl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 691924
N-[(2-methoxyphenyl)methyl]-2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 83287729
ethyl 2-[[4-[3-[(2-ethoxyphenyl)methylcarbamoyl]-6-methyl-2-pyridinyl]piperidine-1-carbothioyl]amino]propanoate
CID 3700653
N-(2-methoxyethyl)-6-methyl-2-[1-(2-phenylacetyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42868008
ethyl 4-[[6-(pyridin-3-ylmethylcarbamoyl)pyridazin-3-yl]amino]piperidine-1-carboxylate
CID 109121105
N-[(4-fluorophenyl)methyl]-2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 42852023
2-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-6-methyl-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 42867368
2-[1-[2-(dimethylamino)benzoyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 3415479
2-[1-(2-fluorobenzoyl)piperidin-4-yl]-N-[(2-fluorophenyl)methyl]-6-methylpyridine-3-carboxamide
CID 42867314

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) 4-[6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of (2-nitrophenyl) 4-[6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidine-1-carboxylate (CID 5019543) is (2-nitrophenyl) 4-[6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for (2-nitrophenyl) 4-[6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for (2-nitrophenyl) 4-[6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidine-1-carboxylate is Cc1ccc(C(=O)NCc2cccnc2)c(C2CCN(C(=O)Oc3ccccc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of (2-nitrophenyl) 4-[6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is BNSSETDZKGYKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-17-8-9-20(24(31)27-16-18-5-4-12-26-15-18)23(28-17)19-10-13-29(14-11-19)25(32)35-22-7-3-2-6-21(22)30(33)34/h2-9,12,15,19H,10-11,13-14,16H2,1H3,(H,27,31).
What are the key properties of (2-nitrophenyl) 4-[6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidine-1-carboxylate?
(2-nitrophenyl) 4-[6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 475.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) 4-[6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 5019543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).