6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one

C21H22ClN3O2 — CID 130407482

IUPAC6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one
SMILESCc1cc(Cc2ccc(Cl)nc2)cc2c(=O)n([C@H]3CCCC[C@@H]3O)cnc12
InChIInChI=1S/C21H22ClN3O2/c1-13-8-15(9-14-6-7-19(22)23-11-14)10-16-20(13)24-12-25(21(16)27)17-4-2-3-5-18(17)26/h6-8,10-12,17-18,26H,2-5,9H2,1H3/t17-,18-/m0/s1
InChIKeyWISWAUBYQUOXQS-ROUUACIJSA-N
MW383.88 g/mol
LogP3.82
Rot. Bonds3

About 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one

6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one (PubChem CID 130407482) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one.

Molecular Properties

Compound Name6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one
PubChem CID130407482
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one
SMILESCc1cc(Cc2ccc(Cl)nc2)cc2c(=O)n([C@H]3CCCC[C@@H]3O)cnc12
InChIInChI=1S/C21H22ClN3O2/c1-13-8-15(9-14-6-7-19(22)23-11-14)10-16-20(13)24-12-25(21(16)27)17-4-2-3-5-18(17)26/h6-8,10-12,17-18,26H,2-5,9H2,1H3/t17-,18-/m0/s1
InChIKeyWISWAUBYQUOXQS-ROUUACIJSA-N
XLogP3.82
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one?
The IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one (CID 130407482) is 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one.
What is the SMILES notation for 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one?
The canonical SMILES for 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one is Cc1cc(Cc2ccc(Cl)nc2)cc2c(=O)n([C@H]3CCCC[C@@H]3O)cnc12.
What is the InChIKey of 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one?
The InChIKey is WISWAUBYQUOXQS-ROUUACIJSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-13-8-15(9-14-6-7-19(22)23-11-14)10-16-20(13)24-12-25(21(16)27)17-4-2-3-5-18(17)26/h6-8,10-12,17-18,26H,2-5,9H2,1H3/t17-,18-/m0/s1.
What are the key properties of 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one?
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one has a molecular weight of 383.88 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one is sourced from PubChem (CID 130407482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).