3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one

C25H25N3O2 — CID 70232676

IUPAC3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
SMILESCOc1ccc(Cc2cc3c(=O)n(C4CCCCC4)cnc3c3ccccc23)cn1
InChIInChI=1S/C25H25N3O2/c1-30-23-12-11-17(15-26-23)13-18-14-22-24(21-10-6-5-9-20(18)21)27-16-28(25(22)29)19-7-3-2-4-8-19/h5-6,9-12,14-16,19H,2-4,7-8,13H2,1H3
InChIKeyHWNBLIJNSXHKQZ-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.05
Rot. Bonds4

About 3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one

3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one (PubChem CID 70232676) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
PubChem CID70232676
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
SMILESCOc1ccc(Cc2cc3c(=O)n(C4CCCCC4)cnc3c3ccccc23)cn1
InChIInChI=1S/C25H25N3O2/c1-30-23-12-11-17(15-26-23)13-18-14-22-24(21-10-6-5-9-20(18)21)27-16-28(25(22)29)19-7-3-2-4-8-19/h5-6,9-12,14-16,19H,2-4,7-8,13H2,1H3
InChIKeyHWNBLIJNSXHKQZ-UHFFFAOYSA-N
XLogP5.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one with MolForge

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Related Compounds

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane
CID 160570799
3-cyclohexyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
CID 70232349
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-(methylamino)cyclohexyl]benzo[h]quinazolin-4-one
CID 46208973
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208126
6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208745
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53260119
3-[(1S,2S)-2-methylcyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one
CID 157394343
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one
CID 130441302
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 46208389
2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
CID 56643986
6-[(6-fluoro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 67969952
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 46208262

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The IUPAC name of 3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one (CID 70232676) is 3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one is COc1ccc(Cc2cc3c(=O)n(C4CCCCC4)cnc3c3ccccc23)cn1.
What is the InChIKey of 3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The InChIKey is HWNBLIJNSXHKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-30-23-12-11-17(15-26-23)13-18-14-22-24(21-10-6-5-9-20(18)21)27-16-28(25(22)29)19-7-3-2-4-8-19/h5-6,9-12,14-16,19H,2-4,7-8,13H2,1H3.
What are the key properties of 3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one has a molecular weight of 399.49 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 70232676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).