3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one

C24H28N2O3 — CID 135309376

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one
SMILESCOc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c(C)c2C)cc1
InChIInChI=1S/C24H28N2O3/c1-15-16(2)23-20(13-18(15)12-17-8-10-19(29-3)11-9-17)24(28)26(14-25-23)21-6-4-5-7-22(21)27/h8-11,13-14,21-22,27H,4-7,12H2,1-3H3/t21-,22-/m0/s1
InChIKeySQVYBPLAZSOBAQ-VXKWHMMOSA-N
MW392.50 g/mol
LogP4.09
Rot. Bonds4

About 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one (PubChem CID 135309376) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one
PubChem CID135309376
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one
SMILESCOc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c(C)c2C)cc1
InChIInChI=1S/C24H28N2O3/c1-15-16(2)23-20(13-18(15)12-17-8-10-19(29-3)11-9-17)24(28)26(14-25-23)21-6-4-5-7-22(21)27/h8-11,13-14,21-22,27H,4-7,12H2,1-3H3/t21-,22-/m0/s1
InChIKeySQVYBPLAZSOBAQ-VXKWHMMOSA-N
XLogP4.09
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one with MolForge

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Related Compounds

3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one
CID 135309424
3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one
CID 135309306
8-(dimethylamino)-3-(2-hydroxycyclohexyl)-6-[(4-hydroxyphenyl)methyl]-7-methylquinazolin-4-one
CID 123852886
3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one
CID 135309428
3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
CID 135309316
3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one
CID 135309440
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid
CID 135362903
4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile
CID 135309407
4-fluoro-2-[[3-(2-hydroxycyclohexyl)-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile
CID 135309408
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide
CID 161099597
6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one
CID 130407320
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(3-methoxyphenyl)methyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
CID 71014205

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one (CID 135309376) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one is COc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c(C)c2C)cc1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one?
The InChIKey is SQVYBPLAZSOBAQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-15-16(2)23-20(13-18(15)12-17-8-10-19(29-3)11-9-17)24(28)26(14-25-23)21-6-4-5-7-22(21)27/h8-11,13-14,21-22,27H,4-7,12H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one has a molecular weight of 392.50 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one is sourced from PubChem (CID 135309376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).