1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one

C21H27N5O3 — CID 15724498

IUPAC1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one
SMILESCn1c(CN2CCN(c3cccc([N+](=O)[O-])c3)CC2)ccc1CN1CCCC1=O
InChIInChI=1S/C21H27N5O3/c1-22-19(7-8-20(22)16-25-9-3-6-21(25)27)15-23-10-12-24(13-11-23)17-4-2-5-18(14-17)26(28)29/h2,4-5,7-8,14H,3,6,9-13,15-16H2,1H3
InChIKeyIWXPRWKKFNXNQW-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.38
Rot. Bonds6

About 1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one

1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one (PubChem CID 15724498) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one
PubChem CID15724498
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one
SMILESCn1c(CN2CCN(c3cccc([N+](=O)[O-])c3)CC2)ccc1CN1CCCC1=O
InChIInChI=1S/C21H27N5O3/c1-22-19(7-8-20(22)16-25-9-3-6-21(25)27)15-23-10-12-24(13-11-23)17-4-2-5-18(14-17)26(28)29/h2,4-5,7-8,14H,3,6,9-13,15-16H2,1H3
InChIKeyIWXPRWKKFNXNQW-UHFFFAOYSA-N
XLogP2.38
TPSA74.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.38
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-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile
CID 22330152
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
3-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 60500907
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one
CID 15724479
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine
CID 112828801
2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
CID 114327555
1-(3-nitrophenyl)piperidin-2-one
CID 46786184
2-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyridazin-3-one
CID 171998649

Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one (CID 15724498) is 1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one is Cn1c(CN2CCN(c3cccc([N+](=O)[O-])c3)CC2)ccc1CN1CCCC1=O.
What is the InChIKey of 1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one?
The InChIKey is IWXPRWKKFNXNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-22-19(7-8-20(22)16-25-9-3-6-21(25)27)15-23-10-12-24(13-11-23)17-4-2-5-18(14-17)26(28)29/h2,4-5,7-8,14H,3,6,9-13,15-16H2,1H3.
What are the key properties of 1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one?
1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 397.48 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 15724498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).