(1-chloroisoquinolin-3-yl)-(2-cyclohexylimino-1-pyridinyl)methanone

C21H20ClN3O — CID 55668391

IUPAC(1-chloroisoquinolin-3-yl)-(2-cyclohexylimino-1-pyridinyl)methanone
SMILESO=C(c1cc2ccccc2c(Cl)n1)n1cccc/c1=N\C1CCCCC1
InChIInChI=1S/C21H20ClN3O/c22-20-17-11-5-4-8-15(17)14-18(24-20)21(26)25-13-7-6-12-19(25)23-16-9-2-1-3-10-16/h4-8,11-14,16H,1-3,9-10H2/b23-19+
InChIKeyVFSYBFLOOQHJNQ-FCDQGJHFSA-N
MW365.86 g/mol
LogP4.61
Rot. Bonds2

About (1-chloroisoquinolin-3-yl)-(2-cyclohexylimino-1-pyridinyl)methanone

(1-chloroisoquinolin-3-yl)-(2-cyclohexylimino-1-pyridinyl)methanone (PubChem CID 55668391) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is (1-chloroisoquinolin-3-yl)-(2-cyclohexylimino-1-pyridinyl)methanone.

Molecular Properties

Compound Name(1-chloroisoquinolin-3-yl)-(2-cyclohexylimino-1-pyridinyl)methanone
PubChem CID55668391
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name(1-chloroisoquinolin-3-yl)-(2-cyclohexylimino-1-pyridinyl)methanone
SMILESO=C(c1cc2ccccc2c(Cl)n1)n1cccc/c1=N\C1CCCCC1
InChIInChI=1S/C21H20ClN3O/c22-20-17-11-5-4-8-15(17)14-18(24-20)21(26)25-13-7-6-12-19(25)23-16-9-2-1-3-10-16/h4-8,11-14,16H,1-3,9-10H2/b23-19+
InChIKeyVFSYBFLOOQHJNQ-FCDQGJHFSA-N
XLogP4.61
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-chloroisoquinolin-3-yl)-(2-cyclohexylimino-1-pyridinyl)methanone?
The IUPAC name of (1-chloroisoquinolin-3-yl)-(2-cyclohexylimino-1-pyridinyl)methanone (CID 55668391) is (1-chloroisoquinolin-3-yl)-(2-cyclohexylimino-1-pyridinyl)methanone.
What is the SMILES notation for (1-chloroisoquinolin-3-yl)-(2-cyclohexylimino-1-pyridinyl)methanone?
The canonical SMILES for (1-chloroisoquinolin-3-yl)-(2-cyclohexylimino-1-pyridinyl)methanone is O=C(c1cc2ccccc2c(Cl)n1)n1cccc/c1=N\C1CCCCC1.
What is the InChIKey of (1-chloroisoquinolin-3-yl)-(2-cyclohexylimino-1-pyridinyl)methanone?
The InChIKey is VFSYBFLOOQHJNQ-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H20ClN3O/c22-20-17-11-5-4-8-15(17)14-18(24-20)21(26)25-13-7-6-12-19(25)23-16-9-2-1-3-10-16/h4-8,11-14,16H,1-3,9-10H2/b23-19+.
What are the key properties of (1-chloroisoquinolin-3-yl)-(2-cyclohexylimino-1-pyridinyl)methanone?
(1-chloroisoquinolin-3-yl)-(2-cyclohexylimino-1-pyridinyl)methanone has a molecular weight of 365.86 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloroisoquinolin-3-yl)-(2-cyclohexylimino-1-pyridinyl)methanone is sourced from PubChem (CID 55668391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).