(6'aS,7'S,10'aS)-4'-chloro-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,10aS)-4-ethoxy-2,7,10a-trimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-4-ethoxy-2,7,11a-trimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-4'-ethoxy-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-4-ethoxy-9-(hydroxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one

C89H122ClN11O12 — CID 159777213

About (6'aS,7'S,10'aS)-4'-chloro-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,10aS)-4-ethoxy-2,7,10a-trimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-4-ethoxy-2,7,11a-trimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-4'-ethoxy-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-4-ethoxy-9-(hydroxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one

(6'aS,7'S,10'aS)-4'-chloro-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,10aS)-4-ethoxy-2,7,10a-trimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-4-ethoxy-2,7,11a-trimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-4'-ethoxy-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-4-ethoxy-9-(hydroxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one (PubChem CID 159777213) has the molecular formula C89H122ClN11O12 and a molecular weight of 1573.47 g/mol. Its IUPAC name is (6'aS,7'S,10'aS)-4'-chloro-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,10aS)-4-ethoxy-2,7,10a-trimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-4-ethoxy-2,7,11a-trimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-4'-ethoxy-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-4-ethoxy-9-(hydroxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6'aS,7'S,10'aS)-4'-chloro-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,10aS)-4-ethoxy-2,7,10a-trimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-4-ethoxy-2,7,11a-trimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-4'-ethoxy-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-4-ethoxy-9-(hydroxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
• PubChem CID: 159777213
• Molecular Formula: C89H122ClN11O12
• Molecular Weight: 1573.47 g/mol
• Exact Mass: 1571.90
• IUPAC Name: (6'aS,7'S,10'aS)-4'-chloro-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,10aS)-4-ethoxy-2,7,10a-trimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-4-ethoxy-2,7,11a-trimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-4'-ethoxy-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-4-ethoxy-9-(hydroxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
• SMILES: CCOc1nc(C)nc2c1CC[C@H]1[C@H](C)C(=O)/C(=C\O)C[C@]21C.CCOc1nc(C)nc2c1CC[C@H]1[C@H](C)C(=O)CC[C@]21C.CCOc1nc(C)nc2c1CC[C@H]1[C@H](C)C3(CC[C@]21C)OCCO3.CCOc1nc(C)nc2c1CC[C@H]1[C@H](C)c3oncc3C[C@]21C.Cc1nc(Cl)c2c(n1)[C@@]1(C)CCC3(OCCO3)[C@@H](C)[C@@H]1CC2
• InChI: InChI=1S/C19H28N2O3.C18H23N3O2.C18H24N2O3.C17H23ClN2O2.C17H24N2O2/c1-5-22-17-14-6-7-15-12(2)19(23-10-11-24-19)9-8-18(15,4)16(14)20-13(3)21-17;1-5-22-17-13-6-7-14-10(2)15-12(9-19-23-15)8-18(14,4)16(13)20-11(3)21-17;1-5-23-17-13-6-7-14-10(2)15(22)12(9-21)8-18(14,4)16(13)19-11(3)20-17;1-10-13-5-4-12-14(19-11(2)20-15(12)18)16(13,3)6-7-17(10)21-8-9-22-17;1-5-21-16-12-6-7-13-10(2)14(20)8-9-17(13,4)15(12)18-11(3)19-16/h12,15H,5-11H2,1-4H3;9-10,14H,5-8H2,1-4H3;9-10,14,21H,5-8H2,1-4H3;10,13H,4-9H2,1-3H3;10,13H,5-9H2,1-4H3/b;;12-9-;;/t12-,15-,18-;2*10-,14-,18-;10-,13-,16-;10-,13-,17-/m00000/s1
• InChIKey: NGWZIDCEXSRSER-CQPDXINVSA-N
• XLogP: 16.02
• TPSA: 283.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1573.47
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

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'}

Frequently Asked Questions

What is the IUPAC name of (6'aS,7'S,10'aS)-4'-chloro-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,10aS)-4-ethoxy-2,7,10a-trimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-4-ethoxy-2,7,11a-trimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-4'-ethoxy-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-4-ethoxy-9-(hydroxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?

The IUPAC name of (6'aS,7'S,10'aS)-4'-chloro-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,10aS)-4-ethoxy-2,7,10a-trimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-4-ethoxy-2,7,11a-trimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-4'-ethoxy-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-4-ethoxy-9-(hydroxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one (CID 159777213) is (6'aS,7'S,10'aS)-4'-chloro-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,10aS)-4-ethoxy-2,7,10a-trimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-4-ethoxy-2,7,11a-trimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-4'-ethoxy-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-4-ethoxy-9-(hydroxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one.

What is the SMILES notation for (6'aS,7'S,10'aS)-4'-chloro-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,10aS)-4-ethoxy-2,7,10a-trimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-4-ethoxy-2,7,11a-trimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-4'-ethoxy-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-4-ethoxy-9-(hydroxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?

The canonical SMILES for (6'aS,7'S,10'aS)-4'-chloro-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,10aS)-4-ethoxy-2,7,10a-trimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-4-ethoxy-2,7,11a-trimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-4'-ethoxy-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-4-ethoxy-9-(hydroxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one is CCOc1nc(C)nc2c1CC[C@H]1[C@H](C)C(=O)/C(=C\O)C[C@]21C.CCOc1nc(C)nc2c1CC[C@H]1[C@H](C)C(=O)CC[C@]21C.CCOc1nc(C)nc2c1CC[C@H]1[C@H](C)C3(CC[C@]21C)OCCO3.CCOc1nc(C)nc2c1CC[C@H]1[C@H](C)c3oncc3C[C@]21C.Cc1nc(Cl)c2c(n1)[C@@]1(C)CCC3(OCCO3)[C@@H](C)[C@@H]1CC2.

What is the InChIKey of (6'aS,7'S,10'aS)-4'-chloro-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,10aS)-4-ethoxy-2,7,10a-trimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-4-ethoxy-2,7,11a-trimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-4'-ethoxy-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-4-ethoxy-9-(hydroxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?

The InChIKey is NGWZIDCEXSRSER-CQPDXINVSA-N. The full InChI is InChI=1S/C19H28N2O3.C18H23N3O2.C18H24N2O3.C17H23ClN2O2.C17H24N2O2/c1-5-22-17-14-6-7-15-12(2)19(23-10-11-24-19)9-8-18(15,4)16(14)20-13(3)21-17;1-5-22-17-13-6-7-14-10(2)15-12(9-19-23-15)8-18(14,4)16(13)20-11(3)21-17;1-5-23-17-13-6-7-14-10(2)15(22)12(9-21)8-18(14,4)16(13)19-11(3)20-17;1-10-13-5-4-12-14(19-11(2)20-15(12)18)16(13,3)6-7-17(10)21-8-9-22-17;1-5-21-16-12-6-7-13-10(2)14(20)8-9-17(13,4)15(12)18-11(3)19-16/h12,15H,5-11H2,1-4H3;9-10,14H,5-8H2,1-4H3;9-10,14,21H,5-8H2,1-4H3;10,13H,4-9H2,1-3H3;10,13H,5-9H2,1-4H3/b;;12-9-;;/t12-,15-,18-;2*10-,14-,18-;10-,13-,16-;10-,13-,17-/m00000/s1.

What are the key properties of (6'aS,7'S,10'aS)-4'-chloro-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,10aS)-4-ethoxy-2,7,10a-trimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-4-ethoxy-2,7,11a-trimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-4'-ethoxy-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-4-ethoxy-9-(hydroxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?

(6'aS,7'S,10'aS)-4'-chloro-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,10aS)-4-ethoxy-2,7,10a-trimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-4-ethoxy-2,7,11a-trimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-4'-ethoxy-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-4-ethoxy-9-(hydroxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one has a molecular weight of 1573.47 g/mol, XLogP of 16.02, 8 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (6'aS,7'S,10'aS)-4'-chloro-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,10aS)-4-ethoxy-2,7,10a-trimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-4-ethoxy-2,7,11a-trimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-4'-ethoxy-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-4-ethoxy-9-(hydroxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one is sourced from PubChem (CID 159777213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).