(6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;bis((6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one);(6aR,7R,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C85H99N15O15 — CID 158386680

About (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;bis((6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one);(6aR,7R,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;bis((6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one);(6aR,7R,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 158386680) has the molecular formula C85H99N15O15 and a molecular weight of 1570.82 g/mol. Its IUPAC name is (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;bis((6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one);(6aR,7R,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;bis((6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one);(6aR,7R,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• PubChem CID: 158386680
• Molecular Formula: C85H99N15O15
• Molecular Weight: 1570.82 g/mol
• Exact Mass: 1569.74
• IUPAC Name: (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;bis((6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one);(6aR,7R,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• SMILES: COc1nc(OC)c2c(n1)[C@@]1(C)Cc3cnoc3[C@@H](C)[C@@H]1CC2.[C-]#[N+]C1=C[C@@]2(C)c3nc(OC)nc(OC)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(OC)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(OC)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1C[C@]2(C)c3nc(OC)nc(OC)c3CC[C@H]2[C@H](C)C1=O
• InChI: InChI=1S/2C17H21N3O3.3C17H19N3O3/c1-9-12-6-5-11-14(19-16(22-4)20-15(11)21-3)17(12,2)7-10-8-18-23-13(9)10;4*1-9-11-7-6-10-14(19-16(23-5)20-15(10)22-4)17(11,2)8-12(18-3)13(9)21/h8-9,12H,5-7H2,1-4H3;9,11-12H,6-8H2,1-2,4-5H3;3*8-9,11H,6-7H2,1-2,4-5H3/t9-,12-,17-;9-,11-,12?,17-;3*9-,11-,17-/m00100/s1
• InChIKey: GWLJINCHKCGYDX-FIRCJNLASA-N
• XLogP: 11.88
• TPSA: 332.95 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1570.82
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;bis((6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one);(6aR,7R,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;bis((6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one);(6aR,7R,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 158386680) is (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;bis((6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one);(6aR,7R,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

What is the SMILES notation for (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;bis((6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one);(6aR,7R,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;bis((6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one);(6aR,7R,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is COc1nc(OC)c2c(n1)[C@@]1(C)Cc3cnoc3[C@@H](C)[C@@H]1CC2.[C-]#[N+]C1=C[C@@]2(C)c3nc(OC)nc(OC)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(OC)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(OC)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1C[C@]2(C)c3nc(OC)nc(OC)c3CC[C@H]2[C@H](C)C1=O.

What is the InChIKey of (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;bis((6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one);(6aR,7R,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The InChIKey is GWLJINCHKCGYDX-FIRCJNLASA-N. The full InChI is InChI=1S/2C17H21N3O3.3C17H19N3O3/c1-9-12-6-5-11-14(19-16(22-4)20-15(11)21-3)17(12,2)7-10-8-18-23-13(9)10;4*1-9-11-7-6-10-14(19-16(23-5)20-15(10)22-4)17(11,2)8-12(18-3)13(9)21/h8-9,12H,5-7H2,1-4H3;9,11-12H,6-8H2,1-2,4-5H3;3*8-9,11H,6-7H2,1-2,4-5H3/t9-,12-,17-;9-,11-,12?,17-;3*9-,11-,17-/m00100/s1.

What are the key properties of (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;bis((6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one);(6aR,7R,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

(6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;bis((6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one);(6aR,7R,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 1570.82 g/mol, XLogP of 11.88, 10 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;bis((6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one);(6aR,7R,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 158386680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).