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

C25H25N3O2S — CID 46208633

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
SMILESCSc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1
InChIInChI=1S/C25H25N3O2S/c1-31-23-11-10-16(14-26-23)12-17-13-20-24(19-7-3-2-6-18(17)19)27-15-28(25(20)30)21-8-4-5-9-22(21)29/h2-3,6-7,10-11,13-15,21-22,29H,4-5,8-9,12H2,1H3/t21-,22-/m0/s1
InChIKeyAGPHAHMFQBJNBN-VXKWHMMOSA-N
MW431.56 g/mol
LogP4.73
Rot. Bonds4

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

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one (PubChem CID 46208633) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
PubChem CID46208633
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
SMILESCSc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1
InChIInChI=1S/C25H25N3O2S/c1-31-23-11-10-16(14-26-23)12-17-13-20-24(19-7-3-2-6-18(17)19)27-15-28(25(20)30)21-8-4-5-9-22(21)29/h2-3,6-7,10-11,13-15,21-22,29H,4-5,8-9,12H2,1H3/t21-,22-/m0/s1
InChIKeyAGPHAHMFQBJNBN-VXKWHMMOSA-N
XLogP4.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

Mk-7622
CID 46207733
Benzoquinazolinone 12
CID 46196414
6-[(6-Chloropyridin-3-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4(3H)-one
CID 46208126
3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one
CID 46208858
(E)-but-2-enedioic acid;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
CID 145974703
6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 51000940
6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 53303663
6-[(6-Fluoropyridin-3-yl)methyl]-3-[(3R,4S)-3-hydroxytetrahydro-2H-pyran-4-yl]benzo[h]quinazolin-4(3H)-one
CID 67969952
6-[(2-fluoro-4-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 67970413
6-[[6-(1,1-difluoroethyl)pyridin-3-yl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 68050583
6-[(6-fluoro-3-pyridinyl)methyl]-3-[(3R)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 69934764
6-[(2-fluoro-4-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
CID 71014123

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one (CID 46208633) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one is CSc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The InChIKey is AGPHAHMFQBJNBN-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-31-23-11-10-16(14-26-23)12-17-13-20-24(19-7-3-2-6-18(17)19)27-15-28(25(20)30)21-8-4-5-9-22(21)29/h2-3,6-7,10-11,13-15,21-22,29H,4-5,8-9,12H2,1H3/t21-,22-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one has a molecular weight of 431.56 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 46208633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).