[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone

C24H29N3O5 — CID 134024016

IUPAC[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1OC
InChIInChI=1S/C24H29N3O5/c1-31-22-10-9-18(16-23(22)32-2)19-8-5-13-26(19)24(28)17-11-14-25(15-12-17)20-6-3-4-7-21(20)27(29)30/h3-4,6-7,9-10,16-17,19H,5,8,11-15H2,1-2H3
InChIKeyXFPWFCNOLGPJPO-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.19
Rot. Bonds6

About [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone

[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone (PubChem CID 134024016) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
PubChem CID134024016
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1OC
InChIInChI=1S/C24H29N3O5/c1-31-22-10-9-18(16-23(22)32-2)19-8-5-13-26(19)24(28)17-11-14-25(15-12-17)20-6-3-4-7-21(20)27(29)30/h3-4,6-7,9-10,16-17,19H,5,8,11-15H2,1-2H3
InChIKeyXFPWFCNOLGPJPO-UHFFFAOYSA-N
XLogP4.19
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587858
[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587857
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
[1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 38720251
2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120974677
(4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 26892015
(3-hydroxypiperidin-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 110878633
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 40954386
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 42938814
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9263355

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
The IUPAC name of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone (CID 134024016) is [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone is COc1ccc(C2CCCN2C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
The InChIKey is XFPWFCNOLGPJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-31-22-10-9-18(16-23(22)32-2)19-8-5-13-26(19)24(28)17-11-14-25(15-12-17)20-6-3-4-7-21(20)27(29)30/h3-4,6-7,9-10,16-17,19H,5,8,11-15H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone has a molecular weight of 439.51 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone is sourced from PubChem (CID 134024016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).