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

C25H25N3O2 — CID 46207733

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
SMILESCc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1
InChIInChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1
InChIKeyJUVQLZBJFOGEEO-GOTSBHOMSA-N
MW399.49 g/mol
LogP4.32
Rot. Bonds3

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

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one (PubChem CID 46207733) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
PubChem CID46207733
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
SMILESCc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1
InChIInChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1
InChIKeyJUVQLZBJFOGEEO-GOTSBHOMSA-N
XLogP4.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.32
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-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

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
5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 71042769
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
3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one
CID 46208858
3-Methyl-6-quinolin-5-ylquinazolin-4-one
CID 145986044
2-[(4-Hydroxycyclohexyl)amino]-4-[5-(6-methylquinolin-3-yl)isoquinolin-1-yl]benzamide
CID 89886860
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-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one (CID 46207733) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one is Cc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The InChIKey is JUVQLZBJFOGEEO-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one has a molecular weight of 399.49 g/mol, XLogP of 4.32, 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-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 46207733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).