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

C26H29N3O3 — CID 71014205

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(3-methoxyphenyl)methyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
SMILESCOc1cccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3c2C=CCN3C)c1
InChIInChI=1S/C26H29N3O3/c1-28-12-6-9-20-18(13-17-7-5-8-19(14-17)32-2)15-21-24(25(20)28)27-16-29(26(21)31)22-10-3-4-11-23(22)30/h5-9,14-16,22-23,30H,3-4,10-13H2,1-2H3/t22-,23-/m0/s1
InChIKeyVNISHNLDNVGQOI-GOTSBHOMSA-N
MW431.54 g/mol
LogP3.93
Rot. Bonds4

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

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(3-methoxyphenyl)methyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one (PubChem CID 71014205) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(3-methoxyphenyl)methyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(3-methoxyphenyl)methyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
PubChem CID71014205
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(3-methoxyphenyl)methyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
SMILESCOc1cccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3c2C=CCN3C)c1
InChIInChI=1S/C26H29N3O3/c1-28-12-6-9-20-18(13-17-7-5-8-19(14-17)32-2)15-21-24(25(20)28)27-16-29(26(21)31)22-10-3-4-11-23(22)30/h5-9,14-16,22-23,30H,3-4,10-13H2,1-2H3/t22-,23-/m0/s1
InChIKeyVNISHNLDNVGQOI-GOTSBHOMSA-N
XLogP3.93
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,2-h]quinazolin-4-one
CID 71471877
6-[(4-chlorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
CID 71471939
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one
CID 135309376
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53260119
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane
CID 160570799
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208126
6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208745
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53259625
6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one
CID 130407289
3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one
CID 135309440
3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one
CID 135309306
3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one
CID 135309424

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(3-methoxyphenyl)methyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(3-methoxyphenyl)methyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one (CID 71014205) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(3-methoxyphenyl)methyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(3-methoxyphenyl)methyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(3-methoxyphenyl)methyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one is COc1cccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3c2C=CCN3C)c1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(3-methoxyphenyl)methyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one?
The InChIKey is VNISHNLDNVGQOI-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-28-12-6-9-20-18(13-17-7-5-8-19(14-17)32-2)15-21-24(25(20)28)27-16-29(26(21)31)22-10-3-4-11-23(22)30/h5-9,14-16,22-23,30H,3-4,10-13H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(3-methoxyphenyl)methyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(3-methoxyphenyl)methyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one has a molecular weight of 431.54 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(3-methoxyphenyl)methyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one is sourced from PubChem (CID 71014205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).