1-(4-chlorophenyl)-2-[3-[(6-hydroxy-4-methylquinolin-2-yl)amino]pyrrolidin-1-yl]ethane-1,2-dione

C22H20ClN3O3 — CID 67443630

IUPAC1-(4-chlorophenyl)-2-[3-[(6-hydroxy-4-methylquinolin-2-yl)amino]pyrrolidin-1-yl]ethane-1,2-dione
SMILESCc1cc(NC2CCN(C(=O)C(=O)c3ccc(Cl)cc3)C2)nc2ccc(O)cc12
InChIInChI=1S/C22H20ClN3O3/c1-13-10-20(25-19-7-6-17(27)11-18(13)19)24-16-8-9-26(12-16)22(29)21(28)14-2-4-15(23)5-3-14/h2-7,10-11,16,27H,8-9,12H2,1H3,(H,24,25)
InChIKeyMELBXUOWSHSJFM-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.80
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[3-[(6-hydroxy-4-methylquinolin-2-yl)amino]pyrrolidin-1-yl]ethane-1,2-dione

1-(4-chlorophenyl)-2-[3-[(6-hydroxy-4-methylquinolin-2-yl)amino]pyrrolidin-1-yl]ethane-1,2-dione (PubChem CID 67443630) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[3-[(6-hydroxy-4-methylquinolin-2-yl)amino]pyrrolidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[3-[(6-hydroxy-4-methylquinolin-2-yl)amino]pyrrolidin-1-yl]ethane-1,2-dione
PubChem CID67443630
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name1-(4-chlorophenyl)-2-[3-[(6-hydroxy-4-methylquinolin-2-yl)amino]pyrrolidin-1-yl]ethane-1,2-dione
SMILESCc1cc(NC2CCN(C(=O)C(=O)c3ccc(Cl)cc3)C2)nc2ccc(O)cc12
InChIInChI=1S/C22H20ClN3O3/c1-13-10-20(25-19-7-6-17(27)11-18(13)19)24-16-8-9-26(12-16)22(29)21(28)14-2-4-15(23)5-3-14/h2-7,10-11,16,27H,8-9,12H2,1H3,(H,24,25)
InChIKeyMELBXUOWSHSJFM-UHFFFAOYSA-N
XLogP3.80
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenyl)-2-[3-[(6-hydroxy-4-methylquinolin-2-yl)amino]pyrrolidin-1-yl]ethane-1,2-dione with MolForge

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Related Compounds

[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine
CID 161386135
4-[(E)-N-[(6-chloro-4-methylquinolin-2-yl)amino]-C-methylcarbonimidoyl]phenol
CID 135758857
1-(3-anilinopyrrolidin-1-yl)-2-(4-tert-butylphenyl)ethane-1,2-dione
CID 56502423
(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylic acid
CID 175114110
trans-(1S,3S)-1-N-(6-chloro-4-methylquinolin-2-yl)cyclohexane-1,3-diamine
CID 69439548
[1-(4-chlorobenzoyl)piperidin-4-yl]carbamic acid
CID 154188443
[(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid
CID 91217227
[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-cyclopentylmethanone
CID 133367003
N-(1-ethylpiperidin-3-yl)-4-methylquinolin-2-amine
CID 122561309
4-[(7-chloro-4-methylquinolin-2-yl)amino]cyclohexan-1-ol
CID 31196506
6-chloro-4-[(1-propanoylpyrrolidin-3-yl)amino]quinoline-3-carbonitrile
CID 133366599
2-[4-[(4-methylquinolin-2-yl)amino]piperidin-1-yl]-N-phenylacetamide
CID 134006987

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[3-[(6-hydroxy-4-methylquinolin-2-yl)amino]pyrrolidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-chlorophenyl)-2-[3-[(6-hydroxy-4-methylquinolin-2-yl)amino]pyrrolidin-1-yl]ethane-1,2-dione (CID 67443630) is 1-(4-chlorophenyl)-2-[3-[(6-hydroxy-4-methylquinolin-2-yl)amino]pyrrolidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[3-[(6-hydroxy-4-methylquinolin-2-yl)amino]pyrrolidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-chlorophenyl)-2-[3-[(6-hydroxy-4-methylquinolin-2-yl)amino]pyrrolidin-1-yl]ethane-1,2-dione is Cc1cc(NC2CCN(C(=O)C(=O)c3ccc(Cl)cc3)C2)nc2ccc(O)cc12.
What is the InChIKey of 1-(4-chlorophenyl)-2-[3-[(6-hydroxy-4-methylquinolin-2-yl)amino]pyrrolidin-1-yl]ethane-1,2-dione?
The InChIKey is MELBXUOWSHSJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-13-10-20(25-19-7-6-17(27)11-18(13)19)24-16-8-9-26(12-16)22(29)21(28)14-2-4-15(23)5-3-14/h2-7,10-11,16,27H,8-9,12H2,1H3,(H,24,25).
What are the key properties of 1-(4-chlorophenyl)-2-[3-[(6-hydroxy-4-methylquinolin-2-yl)amino]pyrrolidin-1-yl]ethane-1,2-dione?
1-(4-chlorophenyl)-2-[3-[(6-hydroxy-4-methylquinolin-2-yl)amino]pyrrolidin-1-yl]ethane-1,2-dione has a molecular weight of 409.87 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[3-[(6-hydroxy-4-methylquinolin-2-yl)amino]pyrrolidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 67443630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).