ethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate

C23H24N2O4 — CID 118291392

IUPACethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate
SMILESCCOC(=O)c1ccc([C@]23C/C(=C/O)C(=O)[C@@H](C)[C@@H]2CCc2cncnc23)cc1
InChIInChI=1S/C23H24N2O4/c1-3-29-22(28)15-4-7-18(8-5-15)23-10-17(12-26)20(27)14(2)19(23)9-6-16-11-24-13-25-21(16)23/h4-5,7-8,11-14,19,26H,3,6,9-10H2,1-2H3/b17-12-/t14-,19-,23+/m0/s1
InChIKeyIEEKJLLPWRCQHH-CJKMUHSGSA-N
MW392.46 g/mol
LogP3.55
Rot. Bonds3

About ethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate

ethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate (PubChem CID 118291392) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate
PubChem CID118291392
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Nameethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate
SMILESCCOC(=O)c1ccc([C@]23C/C(=C/O)C(=O)[C@@H](C)[C@@H]2CCc2cncnc23)cc1
InChIInChI=1S/C23H24N2O4/c1-3-29-22(28)15-4-7-18(8-5-15)23-10-17(12-26)20(27)14(2)19(23)9-6-16-11-24-13-25-21(16)23/h4-5,7-8,11-14,19,26H,3,6,9-10H2,1-2H3/b17-12-/t14-,19-,23+/m0/s1
InChIKeyIEEKJLLPWRCQHH-CJKMUHSGSA-N
XLogP3.55
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate?
The IUPAC name of ethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate (CID 118291392) is ethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate.
What is the SMILES notation for ethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate?
The canonical SMILES for ethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate is CCOC(=O)c1ccc([C@]23C/C(=C/O)C(=O)[C@@H](C)[C@@H]2CCc2cncnc23)cc1.
What is the InChIKey of ethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate?
The InChIKey is IEEKJLLPWRCQHH-CJKMUHSGSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-3-29-22(28)15-4-7-18(8-5-15)23-10-17(12-26)20(27)14(2)19(23)9-6-16-11-24-13-25-21(16)23/h4-5,7-8,11-14,19,26H,3,6,9-10H2,1-2H3/b17-12-/t14-,19-,23+/m0/s1.
What are the key properties of ethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate?
ethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate has a molecular weight of 392.46 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate is sourced from PubChem (CID 118291392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).