(6aS,7S,10aS)-7,10a-dimethyl-2-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7,10a-dimethyl-2-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(2'E,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one

C78H92N6O9 — CID 158070141

IUPAC(6aS,7S,10aS)-7,10a-dimethyl-2-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7,10a-dimethyl-2-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(2'E,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one
SMILESC[C@@H]1C(=O)/C(=C\O)C[C@]2(C)c3nc(-c4ccccc4)ncc3CC[C@@H]12.C[C@@H]1C(=O)CC[C@]2(C)c3nc(-c4ccccc4)ncc3CC[C@@H]12.C[C@H]1[C@@H]2CC/C(=C\O)C(=O)[C@@]2(C)CCC12OCCO2.C[C@H]1[C@@H]2CCc3cnc(-c4ccccc4)nc3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C22H26N2O2.C21H22N2O2.C20H22N2O.C15H22O4/c1-15-18-9-8-17-14-23-20(16-6-4-3-5-7-16)24-19(17)21(18,2)10-11-22(15)25-12-13-26-22;1-13-17-9-8-15-11-22-20(14-6-4-3-5-7-14)23-19(15)21(17,2)10-16(12-24)18(13)25;1-13-16-9-8-15-12-21-19(14-6-4-3-5-7-14)22-18(15)20(16,2)11-10-17(13)23;1-10-12-4-3-11(9-16)13(17)14(12,2)5-6-15(10)18-7-8-19-15/h3-7,14-15,18H,8-13H2,1-2H3;3-7,11-13,17,24H,8-10H2,1-2H3;3-7,12-13,16H,8-11H2,1-2H3;9-10,12,16H,3-8H2,1-2H3/b;16-12-;;11-9+/t15-,18-,21-;13-,17-,21-;13-,16-,20-;10-,12-,14-/m0000/s1
InChIKeyFLSMKRBGSXKNPV-BDIWICNKSA-N
MW1257.63 g/mol
LogP14.70
Rot. Bonds3

About (6aS,7S,10aS)-7,10a-dimethyl-2-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7,10a-dimethyl-2-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(2'E,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one

(6aS,7S,10aS)-7,10a-dimethyl-2-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7,10a-dimethyl-2-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(2'E,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one (PubChem CID 158070141) has the molecular formula C78H92N6O9 and a molecular weight of 1257.63 g/mol. Its IUPAC name is (6aS,7S,10aS)-7,10a-dimethyl-2-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7,10a-dimethyl-2-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(2'E,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(6aS,7S,10aS)-7,10a-dimethyl-2-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7,10a-dimethyl-2-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(2'E,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one
PubChem CID158070141
Molecular FormulaC78H92N6O9
Molecular Weight1257.63 g/mol
Exact Mass1256.69
IUPAC Name(6aS,7S,10aS)-7,10a-dimethyl-2-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7,10a-dimethyl-2-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(2'E,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one
SMILESC[C@@H]1C(=O)/C(=C\O)C[C@]2(C)c3nc(-c4ccccc4)ncc3CC[C@@H]12.C[C@@H]1C(=O)CC[C@]2(C)c3nc(-c4ccccc4)ncc3CC[C@@H]12.C[C@H]1[C@@H]2CC/C(=C\O)C(=O)[C@@]2(C)CCC12OCCO2.C[C@H]1[C@@H]2CCc3cnc(-c4ccccc4)nc3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C22H26N2O2.C21H22N2O2.C20H22N2O.C15H22O4/c1-15-18-9-8-17-14-23-20(16-6-4-3-5-7-16)24-19(17)21(18,2)10-11-22(15)25-12-13-26-22;1-13-17-9-8-15-11-22-20(14-6-4-3-5-7-14)23-19(15)21(17,2)10-16(12-24)18(13)25;1-13-16-9-8-15-12-21-19(14-6-4-3-5-7-14)22-18(15)20(16,2)11-10-17(13)23;1-10-12-4-3-11(9-16)13(17)14(12,2)5-6-15(10)18-7-8-19-15/h3-7,14-15,18H,8-13H2,1-2H3;3-7,11-13,17,24H,8-10H2,1-2H3;3-7,12-13,16H,8-11H2,1-2H3;9-10,12,16H,3-8H2,1-2H3/b;16-12-;;11-9+/t15-,18-,21-;13-,17-,21-;13-,16-,20-;10-,12-,14-/m0000/s1
InChIKeyFLSMKRBGSXKNPV-BDIWICNKSA-N
XLogP14.70
TPSA205.93 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.63
LogP ≤ 514.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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 (6aS,7S,10aS)-7,10a-dimethyl-2-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7,10a-dimethyl-2-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(2'E,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aS)-7,10a-dimethyl-2-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7,10a-dimethyl-2-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(2'E,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?
The IUPAC name of (6aS,7S,10aS)-7,10a-dimethyl-2-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7,10a-dimethyl-2-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(2'E,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one (CID 158070141) is (6aS,7S,10aS)-7,10a-dimethyl-2-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7,10a-dimethyl-2-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(2'E,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one.
What is the SMILES notation for (6aS,7S,10aS)-7,10a-dimethyl-2-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7,10a-dimethyl-2-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(2'E,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?
The canonical SMILES for (6aS,7S,10aS)-7,10a-dimethyl-2-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7,10a-dimethyl-2-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(2'E,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one is C[C@@H]1C(=O)/C(=C\O)C[C@]2(C)c3nc(-c4ccccc4)ncc3CC[C@@H]12.C[C@@H]1C(=O)CC[C@]2(C)c3nc(-c4ccccc4)ncc3CC[C@@H]12.C[C@H]1[C@@H]2CC/C(=C\O)C(=O)[C@@]2(C)CCC12OCCO2.C[C@H]1[C@@H]2CCc3cnc(-c4ccccc4)nc3[C@@]2(C)CCC12OCCO2.
What is the InChIKey of (6aS,7S,10aS)-7,10a-dimethyl-2-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7,10a-dimethyl-2-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(2'E,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?
The InChIKey is FLSMKRBGSXKNPV-BDIWICNKSA-N. The full InChI is InChI=1S/C22H26N2O2.C21H22N2O2.C20H22N2O.C15H22O4/c1-15-18-9-8-17-14-23-20(16-6-4-3-5-7-16)24-19(17)21(18,2)10-11-22(15)25-12-13-26-22;1-13-17-9-8-15-11-22-20(14-6-4-3-5-7-14)23-19(15)21(17,2)10-16(12-24)18(13)25;1-13-16-9-8-15-12-21-19(14-6-4-3-5-7-14)22-18(15)20(16,2)11-10-17(13)23;1-10-12-4-3-11(9-16)13(17)14(12,2)5-6-15(10)18-7-8-19-15/h3-7,14-15,18H,8-13H2,1-2H3;3-7,11-13,17,24H,8-10H2,1-2H3;3-7,12-13,16H,8-11H2,1-2H3;9-10,12,16H,3-8H2,1-2H3/b;16-12-;;11-9+/t15-,18-,21-;13-,17-,21-;13-,16-,20-;10-,12-,14-/m0000/s1.
What are the key properties of (6aS,7S,10aS)-7,10a-dimethyl-2-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7,10a-dimethyl-2-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(2'E,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?
(6aS,7S,10aS)-7,10a-dimethyl-2-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7,10a-dimethyl-2-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(2'E,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one has a molecular weight of 1257.63 g/mol, XLogP of 14.70, 3 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aS)-7,10a-dimethyl-2-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7,10a-dimethyl-2-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(2'E,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one is sourced from PubChem (CID 158070141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).