(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carbonitrile;ethyl (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,11aS)-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-2-carboxylate;methane

C93H128ClN13O17 — CID 157075541

About (6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carbonitrile;ethyl (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,11aS)-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-2-carboxylate;methane

(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carbonitrile;ethyl (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,11aS)-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-2-carboxylate;methane (PubChem CID 157075541) has the molecular formula C93H128ClN13O17 and a molecular weight of 1735.57 g/mol. Its IUPAC name is (6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carbonitrile;ethyl (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,11aS)-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-2-carboxylate;methane.

Molecular Properties

• Compound Name: (6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carbonitrile;ethyl (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,11aS)-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-2-carboxylate;methane
• PubChem CID: 157075541
• Molecular Formula: C93H128ClN13O17
• Molecular Weight: 1735.57 g/mol
• Exact Mass: 1733.92
• IUPAC Name: (6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carbonitrile;ethyl (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,11aS)-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-2-carboxylate;methane
• SMILES: C.C.C.C.C.CCOC(=O)c1nc(OC)c2c(n1)[C@@]1(C)C/C(=C/O)C(=O)[C@@H](C)[C@@H]1CC2.CCOC(=O)c1nc(OC)c2c(n1)[C@@]1(C)Cc3cnoc3[C@@H](C)[C@@H]1CC2.COc1nc(C#N)nc2c1CC[C@H]1[C@H](C)C(=O)CC[C@]21C.COc1nc(Cl)nc2c1CC[C@H]1[C@H](C)C(=O)CC[C@]21C.[C-]#[N+]C1C[C@]2(C)c3nc(C(=O)OCC)nc(OC)c3CC[C@H]2[C@H](C)C1=O
• InChI: InChI=1S/2C19H23N3O4.C19H24N2O5.C16H19N3O2.C15H19ClN2O2.5CH4/c1-5-25-18(23)16-21-15-12(17(22-16)24-4)6-7-13-10(2)14-11(9-20-26-14)8-19(13,15)3;1-6-26-18(24)16-21-15-11(17(22-16)25-5)7-8-12-10(2)14(23)13(20-4)9-19(12,15)3;1-5-26-18(24)16-20-15-12(17(21-16)25-4)6-7-13-10(2)14(23)11(9-22)8-19(13,15)3;1-9-11-5-4-10-14(16(11,2)7-6-12(9)20)18-13(8-17)19-15(10)21-3;1-8-10-5-4-9-12(15(10,2)7-6-11(8)19)17-14(16)18-13(9)20-3;;;;;/h9-10,13H,5-8H2,1-4H3;10,12-13H,6-9H2,1-3,5H3;9-10,13,22H,5-8H2,1-4H3;9,11H,4-7H2,1-3H3;8,10H,4-7H2,1-3H3;5*1H4/b;;11-9-;;;;;;;/t10-,13-,19-;10-,12-,13?,19-;10-,13-,19-;9-,11-,16-;8-,10-,15-;;;;;/m00000...../s1
• InChIKey: ACXWOFODCZPYHF-LNFFNUMKSA-N
• XLogP: 16.06
• TPSA: 396.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 11
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1735.57
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carbonitrile;ethyl (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,11aS)-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-2-carboxylate;methane?

The IUPAC name of (6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carbonitrile;ethyl (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,11aS)-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-2-carboxylate;methane (CID 157075541) is (6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carbonitrile;ethyl (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,11aS)-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-2-carboxylate;methane.

What is the SMILES notation for (6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carbonitrile;ethyl (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,11aS)-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-2-carboxylate;methane?

The canonical SMILES for (6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carbonitrile;ethyl (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,11aS)-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-2-carboxylate;methane is C.C.C.C.C.CCOC(=O)c1nc(OC)c2c(n1)[C@@]1(C)C/C(=C/O)C(=O)[C@@H](C)[C@@H]1CC2.CCOC(=O)c1nc(OC)c2c(n1)[C@@]1(C)Cc3cnoc3[C@@H](C)[C@@H]1CC2.COc1nc(C#N)nc2c1CC[C@H]1[C@H](C)C(=O)CC[C@]21C.COc1nc(Cl)nc2c1CC[C@H]1[C@H](C)C(=O)CC[C@]21C.[C-]#[N+]C1C[C@]2(C)c3nc(C(=O)OCC)nc(OC)c3CC[C@H]2[C@H](C)C1=O.

What is the InChIKey of (6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carbonitrile;ethyl (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,11aS)-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-2-carboxylate;methane?

The InChIKey is ACXWOFODCZPYHF-LNFFNUMKSA-N. The full InChI is InChI=1S/2C19H23N3O4.C19H24N2O5.C16H19N3O2.C15H19ClN2O2.5CH4/c1-5-25-18(23)16-21-15-12(17(22-16)24-4)6-7-13-10(2)14-11(9-20-26-14)8-19(13,15)3;1-6-26-18(24)16-21-15-11(17(22-16)25-5)7-8-12-10(2)14(23)13(20-4)9-19(12,15)3;1-5-26-18(24)16-20-15-12(17(21-16)25-4)6-7-13-10(2)14(23)11(9-22)8-19(13,15)3;1-9-11-5-4-10-14(16(11,2)7-6-12(9)20)18-13(8-17)19-15(10)21-3;1-8-10-5-4-9-12(15(10,2)7-6-11(8)19)17-14(16)18-13(9)20-3;;;;;/h9-10,13H,5-8H2,1-4H3;10,12-13H,6-9H2,1-3,5H3;9-10,13,22H,5-8H2,1-4H3;9,11H,4-7H2,1-3H3;8,10H,4-7H2,1-3H3;5*1H4/b;;11-9-;;;;;;;/t10-,13-,19-;10-,12-,13?,19-;10-,13-,19-;9-,11-,16-;8-,10-,15-;;;;;/m00000...../s1.

What are the key properties of (6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carbonitrile;ethyl (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,11aS)-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-2-carboxylate;methane?

(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carbonitrile;ethyl (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,11aS)-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-2-carboxylate;methane has a molecular weight of 1735.57 g/mol, XLogP of 16.06, 11 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carbonitrile;ethyl (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-2-carboxylate;ethyl (6aS,7S,11aS)-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-2-carboxylate;methane is sourced from PubChem (CID 157075541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).