1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one

C22H22N4O3 — CID 133436664

IUPAC1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
SMILESCc1cc(NCc2cccc(CN3CCCC3=O)c2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C22H22N4O3/c1-15-11-19(18-7-3-8-20(26(28)29)22(18)24-15)23-13-16-5-2-6-17(12-16)14-25-10-4-9-21(25)27/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3,(H,23,24)
InChIKeyQVFQQDWQMUTAQY-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.19
Rot. Bonds6

About 1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one

1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 133436664) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID133436664
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
SMILESCc1cc(NCc2cccc(CN3CCCC3=O)c2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C22H22N4O3/c1-15-11-19(18-7-3-8-20(26(28)29)22(18)24-15)23-13-16-5-2-6-17(12-16)14-25-10-4-9-21(25)27/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3,(H,23,24)
InChIKeyQVFQQDWQMUTAQY-UHFFFAOYSA-N
XLogP4.19
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
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-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 133436361
1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one
CID 112840708
2-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436329
1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one
CID 133373883
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436805
N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436706
[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea
CID 133436481
2-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436327
2-methyl-8-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]quinolin-4-amine
CID 133436604
N-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 133436851
4,6-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyridine-3-carbonitrile
CID 60502637
N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine
CID 133459651

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one (CID 133436664) is 1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one is Cc1cc(NCc2cccc(CN3CCCC3=O)c2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of 1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is QVFQQDWQMUTAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15-11-19(18-7-3-8-20(26(28)29)22(18)24-15)23-13-16-5-2-6-17(12-16)14-25-10-4-9-21(25)27/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3,(H,23,24).
What are the key properties of 1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one?
1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 390.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 133436664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).