6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one

C25H26ClN3O2 — CID 71471939

IUPAC6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
SMILESCN1CC=Cc2c(Cc3ccc(Cl)cc3)cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c21
InChIInChI=1S/C25H26ClN3O2/c1-28-12-4-5-19-17(13-16-8-10-18(26)11-9-16)14-20-23(24(19)28)27-15-29(25(20)31)21-6-2-3-7-22(21)30/h4-5,8-11,14-15,21-22,30H,2-3,6-7,12-13H2,1H3/t21-,22-/m0/s1
InChIKeyBKWWVNXAHOCIOJ-VXKWHMMOSA-N
MW435.96 g/mol
LogP4.58
Rot. Bonds3

About 6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one

6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one (PubChem CID 71471939) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
PubChem CID71471939
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
SMILESCN1CC=Cc2c(Cc3ccc(Cl)cc3)cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c21
InChIInChI=1S/C25H26ClN3O2/c1-28-12-4-5-19-17(13-16-8-10-18(26)11-9-16)14-20-23(24(19)28)27-15-29(25(20)31)21-6-2-3-7-22(21)30/h4-5,8-11,14-15,21-22,30H,2-3,6-7,12-13H2,1H3/t21-,22-/m0/s1
InChIKeyBKWWVNXAHOCIOJ-VXKWHMMOSA-N
XLogP4.58
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one (CID 71471939) is 6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one is CN1CC=Cc2c(Cc3ccc(Cl)cc3)cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c21.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one?
The InChIKey is BKWWVNXAHOCIOJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-28-12-4-5-19-17(13-16-8-10-18(26)11-9-16)14-20-23(24(19)28)27-15-29(25(20)31)21-6-2-3-7-22(21)30/h4-5,8-11,14-15,21-22,30H,2-3,6-7,12-13H2,1H3/t21-,22-/m0/s1.
What are the key properties of 6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one?
6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one has a molecular weight of 435.96 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one is sourced from PubChem (CID 71471939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).