3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[(2-methylsulfanyl-4-pyridinyl)methyl]-9H-pyrido[3,2-h]quinazolin-4-one

C25H28N4O2S — CID 71014254

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[(2-methylsulfanyl-4-pyridinyl)methyl]-9H-pyrido[3,2-h]quinazolin-4-one
SMILESCSc1cc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3c2C=CCN3C)ccn1
InChIInChI=1S/C25H28N4O2S/c1-28-11-5-6-18-17(12-16-9-10-26-22(13-16)32-2)14-19-23(24(18)28)27-15-29(25(19)31)20-7-3-4-8-21(20)30/h5-6,9-10,13-15,20-21,30H,3-4,7-8,11-12H2,1-2H3/t20-,21-/m0/s1
InChIKeyKFDAMCHQHJRBRR-SFTDATJTSA-N
MW448.59 g/mol
LogP4.04
Rot. Bonds4

About 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[(2-methylsulfanyl-4-pyridinyl)methyl]-9H-pyrido[3,2-h]quinazolin-4-one

3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[(2-methylsulfanyl-4-pyridinyl)methyl]-9H-pyrido[3,2-h]quinazolin-4-one (PubChem CID 71014254) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[(2-methylsulfanyl-4-pyridinyl)methyl]-9H-pyrido[3,2-h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[(2-methylsulfanyl-4-pyridinyl)methyl]-9H-pyrido[3,2-h]quinazolin-4-one
PubChem CID71014254
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[(2-methylsulfanyl-4-pyridinyl)methyl]-9H-pyrido[3,2-h]quinazolin-4-one
SMILESCSc1cc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3c2C=CCN3C)ccn1
InChIInChI=1S/C25H28N4O2S/c1-28-11-5-6-18-17(12-16-9-10-26-22(13-16)32-2)14-19-23(24(18)28)27-15-29(25(19)31)20-7-3-4-8-21(20)30/h5-6,9-10,13-15,20-21,30H,3-4,7-8,11-12H2,1-2H3/t20-,21-/m0/s1
InChIKeyKFDAMCHQHJRBRR-SFTDATJTSA-N
XLogP4.04
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[(2-methylsulfanyl-4-pyridinyl)methyl]-9H-pyrido[3,2-h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[(2-methylsulfanyl-4-pyridinyl)methyl]-9H-pyrido[3,2-h]quinazolin-4-one (CID 71014254) is 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[(2-methylsulfanyl-4-pyridinyl)methyl]-9H-pyrido[3,2-h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[(2-methylsulfanyl-4-pyridinyl)methyl]-9H-pyrido[3,2-h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[(2-methylsulfanyl-4-pyridinyl)methyl]-9H-pyrido[3,2-h]quinazolin-4-one is CSc1cc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3c2C=CCN3C)ccn1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[(2-methylsulfanyl-4-pyridinyl)methyl]-9H-pyrido[3,2-h]quinazolin-4-one?
The InChIKey is KFDAMCHQHJRBRR-SFTDATJTSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-28-11-5-6-18-17(12-16-9-10-26-22(13-16)32-2)14-19-23(24(18)28)27-15-29(25(19)31)20-7-3-4-8-21(20)30/h5-6,9-10,13-15,20-21,30H,3-4,7-8,11-12H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[(2-methylsulfanyl-4-pyridinyl)methyl]-9H-pyrido[3,2-h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[(2-methylsulfanyl-4-pyridinyl)methyl]-9H-pyrido[3,2-h]quinazolin-4-one has a molecular weight of 448.59 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-6-[(2-methylsulfanyl-4-pyridinyl)methyl]-9H-pyrido[3,2-h]quinazolin-4-one is sourced from PubChem (CID 71014254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).