[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone

C29H32N4O4 — CID 42863877

IUPAC[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
SMILESCOc1cccc(C2CN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C29H32N4O4/c1-37-27-9-5-6-23(18-27)28-21-32(29(34)22-10-12-26(13-11-22)33(35)36)20-24(28)19-30-14-16-31(17-15-30)25-7-3-2-4-8-25/h2-13,18,24,28H,14-17,19-21H2,1H3
InChIKeyVUBFKSDCRNQGEX-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.28
Rot. Bonds7

About [3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone

[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 42863877) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID42863877
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
SMILESCOc1cccc(C2CN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C29H32N4O4/c1-37-27-9-5-6-23(18-27)28-21-32(29(34)22-10-12-26(13-11-22)33(35)36)20-24(28)19-30-14-16-31(17-15-30)25-7-3-2-4-8-25/h2-13,18,24,28H,14-17,19-21H2,1H3
InChIKeyVUBFKSDCRNQGEX-UHFFFAOYSA-N
XLogP4.28
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.28
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

(4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863864
[3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 42863805
[(3R,4R)-3-(3-fluorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 92992145
[(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone
CID 92991920
[(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 92991644
(4-fluorophenyl)-[3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863808
[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone
CID 42863852
3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17368444
[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 46062656
(3-fluorophenyl)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
CID 42863660
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
1-[(3R,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991914

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone (CID 42863877) is [3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone is COc1cccc(C2CN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2CN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is VUBFKSDCRNQGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-37-27-9-5-6-23(18-27)28-21-32(29(34)22-10-12-26(13-11-22)33(35)36)20-24(28)19-30-14-16-31(17-15-30)25-7-3-2-4-8-25/h2-13,18,24,28H,14-17,19-21H2,1H3.
What are the key properties of [3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 500.60 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 42863877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).