3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one

C24H25N5O3 — CID 135309440

IUPAC3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one
SMILESCOc1c(C)c(Cc2ccc(-n3cccn3)nc2)cc2c(=O)n([C@H]3CCC[C@@H]3O)cnc12
InChIInChI=1S/C24H25N5O3/c1-15-17(11-16-7-8-21(25-13-16)29-10-4-9-27-29)12-18-22(23(15)32-2)26-14-28(24(18)31)19-5-3-6-20(19)30/h4,7-10,12-14,19-20,30H,3,5-6,11H2,1-2H3/t19-,20-/m0/s1
InChIKeyIODOKRWJSNEEDN-PMACEKPBSA-N
MW431.50 g/mol
LogP2.97
Rot. Bonds5

About 3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one

3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one (PubChem CID 135309440) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one
PubChem CID135309440
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one
SMILESCOc1c(C)c(Cc2ccc(-n3cccn3)nc2)cc2c(=O)n([C@H]3CCC[C@@H]3O)cnc12
InChIInChI=1S/C24H25N5O3/c1-15-17(11-16-7-8-21(25-13-16)29-10-4-9-27-29)12-18-22(23(15)32-2)26-14-28(24(18)31)19-5-3-6-20(19)30/h4,7-10,12-14,19-20,30H,3,5-6,11H2,1-2H3/t19-,20-/m0/s1
InChIKeyIODOKRWJSNEEDN-PMACEKPBSA-N
XLogP2.97
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one (CID 135309440) is 3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one is COc1c(C)c(Cc2ccc(-n3cccn3)nc2)cc2c(=O)n([C@H]3CCC[C@@H]3O)cnc12.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one?
The InChIKey is IODOKRWJSNEEDN-PMACEKPBSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-15-17(11-16-7-8-21(25-13-16)29-10-4-9-27-29)12-18-22(23(15)32-2)26-14-28(24(18)31)19-5-3-6-20(19)30/h4,7-10,12-14,19-20,30H,3,5-6,11H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one has a molecular weight of 431.50 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclopentyl]-8-methoxy-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]quinazolin-4-one is sourced from PubChem (CID 135309440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).