3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one

C21H26N4O2 — CID 135309293

IUPAC3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one
SMILESCc1c(Cc2ccn(C)n2)cc2c(=O)n([C@@H]3CCCC[C@H]3O)cnc2c1C
InChIInChI=1S/C21H26N4O2/c1-13-14(2)20-17(11-15(13)10-16-8-9-24(3)23-16)21(27)25(12-22-20)18-6-4-5-7-19(18)26/h8-9,11-12,18-19,26H,4-7,10H2,1-3H3/t18-,19-/m1/s1
InChIKeyXVAHTOVYBRCQIR-RTBURBONSA-N
MW366.47 g/mol
LogP2.81
Rot. Bonds3

About 3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one

3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one (PubChem CID 135309293) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one
PubChem CID135309293
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one
SMILESCc1c(Cc2ccn(C)n2)cc2c(=O)n([C@@H]3CCCC[C@H]3O)cnc2c1C
InChIInChI=1S/C21H26N4O2/c1-13-14(2)20-17(11-15(13)10-16-8-9-24(3)23-16)21(27)25(12-22-20)18-6-4-5-7-19(18)26/h8-9,11-12,18-19,26H,4-7,10H2,1-3H3/t18-,19-/m1/s1
InChIKeyXVAHTOVYBRCQIR-RTBURBONSA-N
XLogP2.81
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one?
The IUPAC name of 3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one (CID 135309293) is 3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one?
The canonical SMILES for 3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one is Cc1c(Cc2ccn(C)n2)cc2c(=O)n([C@@H]3CCCC[C@H]3O)cnc2c1C.
What is the InChIKey of 3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one?
The InChIKey is XVAHTOVYBRCQIR-RTBURBONSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-13-14(2)20-17(11-15(13)10-16-8-9-24(3)23-16)21(27)25(12-22-20)18-6-4-5-7-19(18)26/h8-9,11-12,18-19,26H,4-7,10H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of 3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one?
3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one has a molecular weight of 366.47 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 135309293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).