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

C26H25N3O3 — CID 46208745

IUPAC6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
SMILESCC(=O)c1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1
InChIInChI=1S/C26H25N3O3/c1-16(30)22-11-10-17(14-27-22)12-18-13-21-25(20-7-3-2-6-19(18)20)28-15-29(26(21)32)23-8-4-5-9-24(23)31/h2-3,6-7,10-11,13-15,23-24,31H,4-5,8-9,12H2,1H3/t23-,24-/m0/s1
InChIKeyRNDZRDJDGBPQOB-ZEQRLZLVSA-N
MW427.50 g/mol
LogP4.21
Rot. Bonds4

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

6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one (PubChem CID 46208745) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
PubChem CID46208745
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
SMILESCC(=O)c1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1
InChIInChI=1S/C26H25N3O3/c1-16(30)22-11-10-17(14-27-22)12-18-13-21-25(20-7-3-2-6-19(18)20)28-15-29(26(21)32)23-8-4-5-9-24(23)31/h2-3,6-7,10-11,13-15,23-24,31H,4-5,8-9,12H2,1H3/t23-,24-/m0/s1
InChIKeyRNDZRDJDGBPQOB-ZEQRLZLVSA-N
XLogP4.21
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one?
The IUPAC name of 6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one (CID 46208745) is 6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one is CC(=O)c1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1.
What is the InChIKey of 6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one?
The InChIKey is RNDZRDJDGBPQOB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-16(30)22-11-10-17(14-27-22)12-18-13-21-25(20-7-3-2-6-19(18)20)28-15-29(26(21)32)23-8-4-5-9-24(23)31/h2-3,6-7,10-11,13-15,23-24,31H,4-5,8-9,12H2,1H3/t23-,24-/m0/s1.
What are the key properties of 6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one?
6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one has a molecular weight of 427.50 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 46208745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).