3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one

C25H26N4O2 — CID 135309424

IUPAC3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)cc2c(=O)n(C3CCCC3O)cnc2c1C
InChIInChI=1S/C25H26N4O2/c1-16-17(2)24-21(25(31)28(15-26-24)22-5-3-6-23(22)30)14-19(16)13-18-7-9-20(10-8-18)29-12-4-11-27-29/h4,7-12,14-15,22-23,30H,3,5-6,13H2,1-2H3
InChIKeyGVCPWZQJYGQSPW-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.88
Rot. Bonds4

About 3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one

3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one (PubChem CID 135309424) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one
PubChem CID135309424
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)cc2c(=O)n(C3CCCC3O)cnc2c1C
InChIInChI=1S/C25H26N4O2/c1-16-17(2)24-21(25(31)28(15-26-24)22-5-3-6-23(22)30)14-19(16)13-18-7-9-20(10-8-18)29-12-4-11-27-29/h4,7-12,14-15,22-23,30H,3,5-6,13H2,1-2H3
InChIKeyGVCPWZQJYGQSPW-UHFFFAOYSA-N
XLogP3.88
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one
CID 135309440
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one
CID 135309376
3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one
CID 135309306
3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one
CID 135309428
3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one
CID 135309293
8-(dimethylamino)-3-(2-hydroxycyclohexyl)-6-[(4-hydroxyphenyl)methyl]-7-methylquinazolin-4-one
CID 123852886
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
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53259786
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
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208126

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one?
The IUPAC name of 3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one (CID 135309424) is 3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one is Cc1c(Cc2ccc(-n3cccn3)cc2)cc2c(=O)n(C3CCCC3O)cnc2c1C.
What is the InChIKey of 3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one?
The InChIKey is GVCPWZQJYGQSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-16-17(2)24-21(25(31)28(15-26-24)22-5-3-6-23(22)30)14-19(16)13-18-7-9-20(10-8-18)29-12-4-11-27-29/h4,7-12,14-15,22-23,30H,3,5-6,13H2,1-2H3.
What are the key properties of 3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one?
3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one has a molecular weight of 414.51 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 135309424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).