(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C82H82N12O5S — CID 159897141

About (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 159897141) has the molecular formula C82H82N12O5S and a molecular weight of 1347.70 g/mol. Its IUPAC name is (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• PubChem CID: 159897141
• Molecular Formula: C82H82N12O5S
• Molecular Weight: 1347.70 g/mol
• Exact Mass: 1346.63
• IUPAC Name: (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccn4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccncc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4csc(C)n4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(OC)c3CC[C@H]2[C@H](C)C1=O
• InChI: InChI=1S/2C22H21N3O.C21H21N3OS.C17H19N3O2/c1-21(2)18-8-6-15-5-7-16(14-9-11-24-12-10-14)25-19(15)22(18,3)13-17(23-4)20(21)26;1-21(2)18-11-9-14-8-10-16(15-7-5-6-12-24-15)25-19(14)22(18,3)13-17(23-4)20(21)26;1-12-23-16(11-26-12)14-8-6-13-7-9-17-20(2,3)19(25)15(22-5)10-21(17,4)18(13)24-14;1-9-12-7-6-11-15(19-10(2)20-16(11)22-5)17(12,3)8-13(18-4)14(9)21/h5,7,9-13,18H,6,8H2,1-3H3;5-8,10,12-13,18H,9,11H2,1-3H3;6,8,10-11,17H,7,9H2,1-4H3;8-9,12H,6-7H2,1-3,5H3/t2*18-,22-;17-,21-;9-,12-,17-/m0000/s1
• InChIKey: NVMHSCCJEXCHJZ-PIPRFKMGSA-N
• XLogP: 16.13
• TPSA: 198.07 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.70
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 159897141) is (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

What is the SMILES notation for (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccn4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccncc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4csc(C)n4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(OC)c3CC[C@H]2[C@H](C)C1=O.

What is the InChIKey of (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The InChIKey is NVMHSCCJEXCHJZ-PIPRFKMGSA-N. The full InChI is InChI=1S/2C22H21N3O.C21H21N3OS.C17H19N3O2/c1-21(2)18-8-6-15-5-7-16(14-9-11-24-12-10-14)25-19(15)22(18,3)13-17(23-4)20(21)26;1-21(2)18-11-9-14-8-10-16(15-7-5-6-12-24-15)25-19(14)22(18,3)13-17(23-4)20(21)26;1-12-23-16(11-26-12)14-8-6-13-7-9-17-20(2,3)19(25)15(22-5)10-21(17,4)18(13)24-14;1-9-12-7-6-11-15(19-10(2)20-16(11)22-5)17(12,3)8-13(18-4)14(9)21/h5,7,9-13,18H,6,8H2,1-3H3;5-8,10,12-13,18H,9,11H2,1-3H3;6,8,10-11,17H,7,9H2,1-4H3;8-9,12H,6-7H2,1-3,5H3/t2*18-,22-;17-,21-;9-,12-,17-/m0000/s1.

What are the key properties of (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 1347.70 g/mol, XLogP of 16.13, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 159897141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).