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

C25H25N3O2 — CID 67370406

IUPAC3-(1-hydroxycyclohexyl)-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
SMILESCc1ccc(Cc2cc3c(=O)n(C4(O)CCCCC4)cnc3c3ccccc23)cn1
InChIInChI=1S/C25H25N3O2/c1-17-9-10-18(15-26-17)13-19-14-22-23(21-8-4-3-7-20(19)21)27-16-28(24(22)29)25(30)11-5-2-6-12-25/h3-4,7-10,14-16,30H,2,5-6,11-13H2,1H3
InChIKeyGGKUDUQQMRRLMB-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.45
Rot. Bonds3

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

3-(1-hydroxycyclohexyl)-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one (PubChem CID 67370406) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-(1-hydroxycyclohexyl)-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-(1-hydroxycyclohexyl)-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
PubChem CID67370406
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name3-(1-hydroxycyclohexyl)-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
SMILESCc1ccc(Cc2cc3c(=O)n(C4(O)CCCCC4)cnc3c3ccccc23)cn1
InChIInChI=1S/C25H25N3O2/c1-17-9-10-18(15-26-17)13-19-14-22-23(21-8-4-3-7-20(19)21)27-16-28(24(22)29)25(30)11-5-2-6-12-25/h3-4,7-10,14-16,30H,2,5-6,11-13H2,1H3
InChIKeyGGKUDUQQMRRLMB-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-hydroxycyclohexyl)-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The IUPAC name of 3-(1-hydroxycyclohexyl)-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one (CID 67370406) is 3-(1-hydroxycyclohexyl)-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 3-(1-hydroxycyclohexyl)-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 3-(1-hydroxycyclohexyl)-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one is Cc1ccc(Cc2cc3c(=O)n(C4(O)CCCCC4)cnc3c3ccccc23)cn1.
What is the InChIKey of 3-(1-hydroxycyclohexyl)-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The InChIKey is GGKUDUQQMRRLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-17-9-10-18(15-26-17)13-19-14-22-23(21-8-4-3-7-20(19)21)27-16-28(24(22)29)25(30)11-5-2-6-12-25/h3-4,7-10,14-16,30H,2,5-6,11-13H2,1H3.
What are the key properties of 3-(1-hydroxycyclohexyl)-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?
3-(1-hydroxycyclohexyl)-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one has a molecular weight of 399.49 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxycyclohexyl)-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 67370406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).