3-[(1R,2R)-2-hydroxycyclopentyl]-7-methoxy-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]quinazolin-4-one

C25H26N4O3 — CID 135309284

IUPAC3-[(1R,2R)-2-hydroxycyclopentyl]-7-methoxy-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]quinazolin-4-one
SMILESCOc1cc2ncn([C@@H]3CCC[C@H]3O)c(=O)c2cc1Cc1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C25H26N4O3/c1-28-14-19(13-27-28)17-8-6-16(7-9-17)10-18-11-20-21(12-24(18)32-2)26-15-29(25(20)31)22-4-3-5-23(22)30/h6-9,11-15,22-23,30H,3-5,10H2,1-2H3/t22-,23-/m1/s1
InChIKeyCZLOFBQBSNMVCX-DHIUTWEWSA-N
MW430.51 g/mol
LogP3.48
Rot. Bonds5

About 3-[(1R,2R)-2-hydroxycyclopentyl]-7-methoxy-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]quinazolin-4-one

3-[(1R,2R)-2-hydroxycyclopentyl]-7-methoxy-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]quinazolin-4-one (PubChem CID 135309284) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-[(1R,2R)-2-hydroxycyclopentyl]-7-methoxy-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1R,2R)-2-hydroxycyclopentyl]-7-methoxy-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]quinazolin-4-one
PubChem CID135309284
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name3-[(1R,2R)-2-hydroxycyclopentyl]-7-methoxy-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]quinazolin-4-one
SMILESCOc1cc2ncn([C@@H]3CCC[C@H]3O)c(=O)c2cc1Cc1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C25H26N4O3/c1-28-14-19(13-27-28)17-8-6-16(7-9-17)10-18-11-20-21(12-24(18)32-2)26-15-29(25(20)31)22-4-3-5-23(22)30/h6-9,11-15,22-23,30H,3-5,10H2,1-2H3/t22-,23-/m1/s1
InChIKeyCZLOFBQBSNMVCX-DHIUTWEWSA-N
XLogP3.48
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one
CID 130407343
2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methoxy-4-oxoquinazolin-6-yl]methyl]-N-methylbenzamide
CID 162466547
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-[(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-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one
CID 130407395
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53259625
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
6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one
CID 53260435
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53259786
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-hydroxycyclopentyl]-7-methoxy-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]quinazolin-4-one?
The IUPAC name of 3-[(1R,2R)-2-hydroxycyclopentyl]-7-methoxy-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]quinazolin-4-one (CID 135309284) is 3-[(1R,2R)-2-hydroxycyclopentyl]-7-methoxy-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]quinazolin-4-one.
What is the SMILES notation for 3-[(1R,2R)-2-hydroxycyclopentyl]-7-methoxy-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]quinazolin-4-one?
The canonical SMILES for 3-[(1R,2R)-2-hydroxycyclopentyl]-7-methoxy-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]quinazolin-4-one is COc1cc2ncn([C@@H]3CCC[C@H]3O)c(=O)c2cc1Cc1ccc(-c2cnn(C)c2)cc1.
What is the InChIKey of 3-[(1R,2R)-2-hydroxycyclopentyl]-7-methoxy-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]quinazolin-4-one?
The InChIKey is CZLOFBQBSNMVCX-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-28-14-19(13-27-28)17-8-6-16(7-9-17)10-18-11-20-21(12-24(18)32-2)26-15-29(25(20)31)22-4-3-5-23(22)30/h6-9,11-15,22-23,30H,3-5,10H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of 3-[(1R,2R)-2-hydroxycyclopentyl]-7-methoxy-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]quinazolin-4-one?
3-[(1R,2R)-2-hydroxycyclopentyl]-7-methoxy-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]quinazolin-4-one has a molecular weight of 430.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-hydroxycyclopentyl]-7-methoxy-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 135309284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).