3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one

C24H23N3O2 — CID 46208858

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3cccnc3)c3ccccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C24H23N3O2/c28-22-10-4-3-9-21(22)27-15-26-23-19-8-2-1-7-18(19)17(13-20(23)24(27)29)12-16-6-5-11-25-14-16/h1-2,5-8,11,13-15,21-22,28H,3-4,9-10,12H2/t21-,22-/m0/s1
InChIKeyIVNYEJDNHRUBRM-VXKWHMMOSA-N
MW385.47 g/mol
LogP4.01
Rot. Bonds3

About 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one

3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one (PubChem CID 46208858) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one
PubChem CID46208858
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3cccnc3)c3ccccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C24H23N3O2/c28-22-10-4-3-9-21(22)27-15-26-23-19-8-2-1-7-18(19)17(13-20(23)24(27)29)12-16-6-5-11-25-14-16/h1-2,5-8,11,13-15,21-22,28H,3-4,9-10,12H2/t21-,22-/m0/s1
InChIKeyIVNYEJDNHRUBRM-VXKWHMMOSA-N
XLogP4.01
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-[(6-methylsulfanyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
CID 46208633
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
CID 46208857
9-oxo-N-(4-pyridin-3-ylbutyl)-2,8-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),2,4,6,11,17-hexaene-6-carboxamide
CID 13739744
2-Amino-3-(oxolan-2-ylmethyl)-7-phenyl-5-pyridin-3-ylquinazolin-4-one
CID 145969327
2-Amino-3-(oxolan-2-ylmethyl)-7-phenyl-5-pyridin-4-ylquinazolin-4-one
CID 145970255
2-(biphenyl-4-yl)-3-(pyridin-3-ylmethyl)quinazolin-4(3H)-one
CID 17020121
2-[(4-Hydroxycyclohexyl)amino]-4-(5-pyridin-3-ylisoquinolin-1-yl)benzamide
CID 89886895
1-Fluoro-N-((1SR,2SR)-2-hydroxycyclohexyl)-4-((6-methylpyridin-3-yl)methyl)-2-naphthamide
CID 122675093
3-Cyclohexyl-6-quinolin-4-ylquinazolin-4-one
CID 145983361

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one (CID 46208858) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one is O=c1c2cc(Cc3cccnc3)c3ccccc3c2ncn1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one?
The InChIKey is IVNYEJDNHRUBRM-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H23N3O2/c28-22-10-4-3-9-21(22)27-15-26-23-19-8-2-1-7-18(19)17(13-20(23)24(27)29)12-16-6-5-11-25-14-16/h1-2,5-8,11,13-15,21-22,28H,3-4,9-10,12H2/t21-,22-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one has a molecular weight of 385.47 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one is sourced from PubChem (CID 46208858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).