[5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

C22H25N3O4 — CID 133333516

IUPAC[5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1cccc(C2CCCN2c2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)c1
InChIInChI=1S/C22H25N3O4/c1-29-18-7-4-6-16(14-18)20-8-5-13-24(20)17-9-10-21(25(27)28)19(15-17)22(26)23-11-2-3-12-23/h4,6-7,9-10,14-15,20H,2-3,5,8,11-13H2,1H3
InChIKeyOZTOMUCYZQZXPN-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.18
Rot. Bonds5

About [5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

[5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 133333516) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is [5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID133333516
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name[5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1cccc(C2CCCN2c2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)c1
InChIInChI=1S/C22H25N3O4/c1-29-18-7-4-6-16(14-18)20-8-5-13-24(20)17-9-10-21(25(27)28)19(15-17)22(26)23-11-2-3-12-23/h4,6-7,9-10,14-15,20H,2-3,5,8,11-13H2,1H3
InChIKeyOZTOMUCYZQZXPN-UHFFFAOYSA-N
XLogP4.18
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.18
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

[5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133334064
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 51648656
methyl 4-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]pyridine-2-carboxylate
CID 97064012
(5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 9089060
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 119414786
1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone
CID 55495228
1-[4-(difluoromethylsulfonyl)phenyl]-2-(3-methoxyphenyl)pyrrolidine
CID 133333515
(6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 46189172
[3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 119593304
1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048607
2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid
CID 119178398

Frequently Asked Questions

What is the IUPAC name of [5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 133333516) is [5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is COc1cccc(C2CCCN2c2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)c1.
What is the InChIKey of [5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is OZTOMUCYZQZXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-29-18-7-4-6-16(14-18)20-8-5-13-24(20)17-9-10-21(25(27)28)19(15-17)22(26)23-11-2-3-12-23/h4,6-7,9-10,14-15,20H,2-3,5,8,11-13H2,1H3.
What are the key properties of [5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
[5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 395.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 133333516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).