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

C26H28N4O2 — CID 135309306

IUPAC3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one
SMILESCc1c(Cc2ccc(-c3ccn(C)n3)cc2)cc2c(=O)n([C@@H]3CCC[C@H]3O)cnc2c1C
InChIInChI=1S/C26H28N4O2/c1-16-17(2)25-21(26(32)30(15-27-25)23-5-4-6-24(23)31)14-20(16)13-18-7-9-19(10-8-18)22-11-12-29(3)28-22/h7-12,14-15,23-24,31H,4-6,13H2,1-3H3/t23-,24-/m1/s1
InChIKeyQYFSSPQUKVGMFY-DNQXCXABSA-N
MW428.54 g/mol
LogP4.09
Rot. Bonds4

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

3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one (PubChem CID 135309306) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one
PubChem CID135309306
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one
SMILESCc1c(Cc2ccc(-c3ccn(C)n3)cc2)cc2c(=O)n([C@@H]3CCC[C@H]3O)cnc2c1C
InChIInChI=1S/C26H28N4O2/c1-16-17(2)25-21(26(32)30(15-27-25)23-5-4-6-24(23)31)14-20(16)13-18-7-9-19(10-8-18)22-11-12-29(3)28-22/h7-12,14-15,23-24,31H,4-6,13H2,1-3H3/t23-,24-/m1/s1
InChIKeyQYFSSPQUKVGMFY-DNQXCXABSA-N
XLogP4.09
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.09
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-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one?
The IUPAC name of 3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one (CID 135309306) is 3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one.
What is the SMILES notation for 3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one?
The canonical SMILES for 3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one is Cc1c(Cc2ccc(-c3ccn(C)n3)cc2)cc2c(=O)n([C@@H]3CCC[C@H]3O)cnc2c1C.
What is the InChIKey of 3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one?
The InChIKey is QYFSSPQUKVGMFY-DNQXCXABSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-16-17(2)25-21(26(32)30(15-27-25)23-5-4-6-24(23)31)14-20(16)13-18-7-9-19(10-8-18)22-11-12-29(3)28-22/h7-12,14-15,23-24,31H,4-6,13H2,1-3H3/t23-,24-/m1/s1.
What are the key properties of 3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one?
3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one has a molecular weight of 428.54 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 135309306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).