3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid

C27H22N4O3 — CID 134693804

IUPAC3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3cccc(C(=O)O)c3)c3nc(Nc4ccccc4)ncc3CC[C@@H]12
InChIInChI=1S/C27H22N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12-13,15-16,22H,10-11H2,1H3,(H,33,34)(H,29,30,31)/t16-,22-,27+/m0/s1
InChIKeyQDFHMMMQUODPHP-UWYNZWELSA-N
MW450.50 g/mol
LogP4.44
Rot. Bonds4

About 3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid

3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid (PubChem CID 134693804) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid.

Molecular Properties

Compound Name3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid
PubChem CID134693804
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3cccc(C(=O)O)c3)c3nc(Nc4ccccc4)ncc3CC[C@@H]12
InChIInChI=1S/C27H22N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12-13,15-16,22H,10-11H2,1H3,(H,33,34)(H,29,30,31)/t16-,22-,27+/m0/s1
InChIKeyQDFHMMMQUODPHP-UWYNZWELSA-N
XLogP4.44
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid?
The IUPAC name of 3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid (CID 134693804) is 3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid.
What is the SMILES notation for 3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid?
The canonical SMILES for 3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid is C[C@@H]1C(=O)C(C#N)=C[C@]2(c3cccc(C(=O)O)c3)c3nc(Nc4ccccc4)ncc3CC[C@@H]12.
What is the InChIKey of 3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid?
The InChIKey is QDFHMMMQUODPHP-UWYNZWELSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12-13,15-16,22H,10-11H2,1H3,(H,33,34)(H,29,30,31)/t16-,22-,27+/m0/s1.
What are the key properties of 3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid?
3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid has a molecular weight of 450.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid is sourced from PubChem (CID 134693804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).