[4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone

C25H30N4O4 — CID 42852080

IUPAC[4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(C)CC2)c(C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C25H30N4O4/c1-17-9-13-28(14-10-17)25(31)22-8-3-18(2)26-23(22)19-11-15-27(16-12-19)24(30)20-4-6-21(7-5-20)29(32)33/h3-8,17,19H,9-16H2,1-2H3
InChIKeyGDWLYKYQDYHGQY-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.19
Rot. Bonds4

About [4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone

[4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 42852080) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is [4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID42852080
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name[4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(C)CC2)c(C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C25H30N4O4/c1-17-9-13-28(14-10-17)25(31)22-8-3-18(2)26-23(22)19-11-15-27(16-12-19)24(30)20-4-6-21(7-5-20)29(32)33/h3-8,17,19H,9-16H2,1-2H3
InChIKeyGDWLYKYQDYHGQY-UHFFFAOYSA-N
XLogP4.19
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4-chlorophenyl)-[4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 42852078
(4-methylphenyl)-[4-[6-methyl-3-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 46044756
1-[4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 42868116
(2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 4999895
[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 121053475
[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 42868099
3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone
CID 3822950
[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 787175
1-[4-[2-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 42867222
[2-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 42852196
1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
CID 3803159
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238

Frequently Asked Questions

What is the IUPAC name of [4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone (CID 42852080) is [4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone is Cc1ccc(C(=O)N2CCC(C)CC2)c(C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1.
What is the InChIKey of [4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is GDWLYKYQDYHGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-17-9-13-28(14-10-17)25(31)22-8-3-18(2)26-23(22)19-11-15-27(16-12-19)24(30)20-4-6-21(7-5-20)29(32)33/h3-8,17,19H,9-16H2,1-2H3.
What are the key properties of [4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone?
[4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 450.54 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 42852080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).