[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone

C23H27N3O4 — CID 51648656

IUPAC[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
SMILESCOc1cccc([C@H]2CCCN2C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H27N3O4/c1-30-19-8-5-7-17(15-19)20-9-6-14-25(20)23(27)18-10-11-21(22(16-18)26(28)29)24-12-3-2-4-13-24/h5,7-8,10-11,15-16,20H,2-4,6,9,12-14H2,1H3/t20-/m1/s1
InChIKeyPSKLWLXTMQZBOE-HXUWFJFHSA-N
MW409.49 g/mol
LogP4.57
Rot. Bonds5

About [(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone

[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone (PubChem CID 51648656) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
PubChem CID51648656
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
SMILESCOc1cccc([C@H]2CCCN2C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H27N3O4/c1-30-19-8-5-7-17(15-19)20-9-6-14-25(20)23(27)18-10-11-21(22(16-18)26(28)29)24-12-3-2-4-13-24/h5,7-8,10-11,15-16,20H,2-4,6,9,12-14H2,1H3/t20-/m1/s1
InChIKeyPSKLWLXTMQZBOE-HXUWFJFHSA-N
XLogP4.57
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.57
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

1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone
CID 55495228
(3-chloro-4-pyrrolidin-1-ylphenyl)-[2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 131949881
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 25415500
methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
CID 51318465
(4-methoxy-3-nitrophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51253887
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 46635205
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 42934876
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112766762
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46700033
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methanone
CID 92628253
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 42202447

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The IUPAC name of [(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone (CID 51648656) is [(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone is COc1cccc([C@H]2CCCN2C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The InChIKey is PSKLWLXTMQZBOE-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-30-19-8-5-7-17(15-19)20-9-6-14-25(20)23(27)18-10-11-21(22(16-18)26(28)29)24-12-3-2-4-13-24/h5,7-8,10-11,15-16,20H,2-4,6,9,12-14H2,1H3/t20-/m1/s1.
What are the key properties of [(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone has a molecular weight of 409.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 51648656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).