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

C21H20N4O3 — CID 133436361

IUPAC1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
SMILESCc1cc(NCc2ccc(N3CCCC3=O)cc2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C21H20N4O3/c1-14-12-18(17-4-2-5-19(25(27)28)21(17)23-14)22-13-15-7-9-16(10-8-15)24-11-3-6-20(24)26/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,22,23)
InChIKeySXFBTBXTTCKULC-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.19
Rot. Bonds5

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

1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one (PubChem CID 133436361) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
PubChem CID133436361
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
SMILESCc1cc(NCc2ccc(N3CCCC3=O)cc2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C21H20N4O3/c1-14-12-18(17-4-2-5-19(25(27)28)21(17)23-14)22-13-15-7-9-16(10-8-15)24-11-3-6-20(24)26/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,22,23)
InChIKeySXFBTBXTTCKULC-UHFFFAOYSA-N
XLogP4.19
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
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-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 133436664
2-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436329
[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea
CID 133436481
3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile
CID 26437129
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436805
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436778
N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436706
N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine
CID 133459651
2-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436327
2-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-8-nitroquinolin-4-amine
CID 133436556
N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide
CID 133437017
2-methyl-8-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]quinolin-4-amine
CID 133436604

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one (CID 133436361) is 1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one is Cc1cc(NCc2ccc(N3CCCC3=O)cc2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of 1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one?
The InChIKey is SXFBTBXTTCKULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14-12-18(17-4-2-5-19(25(27)28)21(17)23-14)22-13-15-7-9-16(10-8-15)24-11-3-6-20(24)26/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,22,23).
What are the key properties of 1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one?
1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one has a molecular weight of 376.42 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 133436361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).