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

C24H24N4O2S — CID 53261232

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]pyrido[3,4-h]quinazolin-4-one
SMILESCSc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccncc23)cn1
InChIInChI=1S/C24H24N4O2S/c1-31-22-7-6-15(12-26-22)10-16-11-18-23(17-8-9-25-13-19(16)17)27-14-28(24(18)30)20-4-2-3-5-21(20)29/h6-9,11-14,20-21,29H,2-5,10H2,1H3/t20-,21-/m0/s1
InChIKeyVGXVIVANBBUSJE-SFTDATJTSA-N
MW432.55 g/mol
LogP4.13
Rot. Bonds4

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

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]pyrido[3,4-h]quinazolin-4-one (PubChem CID 53261232) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]pyrido[3,4-h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]pyrido[3,4-h]quinazolin-4-one
PubChem CID53261232
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]pyrido[3,4-h]quinazolin-4-one
SMILESCSc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccncc23)cn1
InChIInChI=1S/C24H24N4O2S/c1-31-22-7-6-15(12-26-22)10-16-11-18-23(17-8-9-25-13-19(16)17)27-14-28(24(18)30)20-4-2-3-5-21(20)29/h6-9,11-14,20-21,29H,2-5,10H2,1H3/t20-,21-/m0/s1
InChIKeyVGXVIVANBBUSJE-SFTDATJTSA-N
XLogP4.13
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]pyrido[3,4-h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]pyrido[3,4-h]quinazolin-4-one (CID 53261232) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]pyrido[3,4-h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]pyrido[3,4-h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]pyrido[3,4-h]quinazolin-4-one is CSc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccncc23)cn1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]pyrido[3,4-h]quinazolin-4-one?
The InChIKey is VGXVIVANBBUSJE-SFTDATJTSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-31-22-7-6-15(12-26-22)10-16-11-18-23(17-8-9-25-13-19(16)17)27-14-28(24(18)30)20-4-2-3-5-21(20)29/h6-9,11-14,20-21,29H,2-5,10H2,1H3/t20-,21-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]pyrido[3,4-h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]pyrido[3,4-h]quinazolin-4-one has a molecular weight of 432.55 g/mol, XLogP of 4.13, 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]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]pyrido[3,4-h]quinazolin-4-one is sourced from PubChem (CID 53261232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).