3-[(E)-N-[(7-chloroquinolin-4-yl)amino]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one

C21H17ClN4O2 — CID 135524194

IUPAC3-[(E)-N-[(7-chloroquinolin-4-yl)amino]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESC/C(=N\Nc1ccnc2cc(Cl)ccc12)c1c(O)c2ccccc2n(C)c1=O
InChIInChI=1S/C21H17ClN4O2/c1-12(19-20(27)15-5-3-4-6-18(15)26(2)21(19)28)24-25-16-9-10-23-17-11-13(22)7-8-14(16)17/h3-11,27H,1-2H3,(H,23,25)/b24-12+
InChIKeyOWWSTYNZRZOHDC-WYMPLXKRSA-N
MW392.85 g/mol
LogP4.28
Rot. Bonds3

About 3-[(E)-N-[(7-chloroquinolin-4-yl)amino]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one

3-[(E)-N-[(7-chloroquinolin-4-yl)amino]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 135524194) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 3-[(E)-N-[(7-chloroquinolin-4-yl)amino]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(E)-N-[(7-chloroquinolin-4-yl)amino]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one
PubChem CID135524194
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name3-[(E)-N-[(7-chloroquinolin-4-yl)amino]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESC/C(=N\Nc1ccnc2cc(Cl)ccc12)c1c(O)c2ccccc2n(C)c1=O
InChIInChI=1S/C21H17ClN4O2/c1-12(19-20(27)15-5-3-4-6-18(15)26(2)21(19)28)24-25-16-9-10-23-17-11-13(22)7-8-14(16)17/h3-11,27H,1-2H3,(H,23,25)/b24-12+
InChIKeyOWWSTYNZRZOHDC-WYMPLXKRSA-N
XLogP4.28
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-[(7-chloroquinolin-4-yl)amino]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-[(E)-N-[(7-chloroquinolin-4-yl)amino]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one (CID 135524194) is 3-[(E)-N-[(7-chloroquinolin-4-yl)amino]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[(E)-N-[(7-chloroquinolin-4-yl)amino]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[(E)-N-[(7-chloroquinolin-4-yl)amino]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one is C/C(=N\Nc1ccnc2cc(Cl)ccc12)c1c(O)c2ccccc2n(C)c1=O.
What is the InChIKey of 3-[(E)-N-[(7-chloroquinolin-4-yl)amino]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is OWWSTYNZRZOHDC-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-12(19-20(27)15-5-3-4-6-18(15)26(2)21(19)28)24-25-16-9-10-23-17-11-13(22)7-8-14(16)17/h3-11,27H,1-2H3,(H,23,25)/b24-12+.
What are the key properties of 3-[(E)-N-[(7-chloroquinolin-4-yl)amino]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one?
3-[(E)-N-[(7-chloroquinolin-4-yl)amino]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 392.85 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-[(7-chloroquinolin-4-yl)amino]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 135524194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).