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

C26H26N2O3 — CID 46209196

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]benzo[h]quinazolin-4-one
SMILESCOc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cc1
InChIInChI=1S/C26H26N2O3/c1-31-19-12-10-17(11-13-19)14-18-15-22-25(21-7-3-2-6-20(18)21)27-16-28(26(22)30)23-8-4-5-9-24(23)29/h2-3,6-7,10-13,15-16,23-24,29H,4-5,8-9,14H2,1H3/t23-,24-/m0/s1
InChIKeyDTDBFWBCIWQHMH-ZEQRLZLVSA-N
MW414.51 g/mol
LogP4.63
Rot. Bonds4

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

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]benzo[h]quinazolin-4-one (PubChem CID 46209196) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]benzo[h]quinazolin-4-one
PubChem CID46209196
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]benzo[h]quinazolin-4-one
SMILESCOc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cc1
InChIInChI=1S/C26H26N2O3/c1-31-19-12-10-17(11-13-19)14-18-15-22-25(21-7-3-2-6-20(18)21)27-16-28(26(22)30)23-8-4-5-9-24(23)29/h2-3,6-7,10-13,15-16,23-24,29H,4-5,8-9,14H2,1H3/t23-,24-/m0/s1
InChIKeyDTDBFWBCIWQHMH-ZEQRLZLVSA-N
XLogP4.63
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.63
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-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]benzo[h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]benzo[h]quinazolin-4-one (CID 46209196) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]benzo[h]quinazolin-4-one is COc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cc1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]benzo[h]quinazolin-4-one?
The InChIKey is DTDBFWBCIWQHMH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-31-19-12-10-17(11-13-19)14-18-15-22-25(21-7-3-2-6-20(18)21)27-16-28(26(22)30)23-8-4-5-9-24(23)29/h2-3,6-7,10-13,15-16,23-24,29H,4-5,8-9,14H2,1H3/t23-,24-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]benzo[h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]benzo[h]quinazolin-4-one has a molecular weight of 414.51 g/mol, XLogP of 4.63, 4 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-[(4-methoxyphenyl)methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 46209196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).