(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(3-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-2-(2-methoxy-4-pyridinyl)-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C87H86N16O5 — CID 157199742

About (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(3-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-2-(2-methoxy-4-pyridinyl)-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(3-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-2-(2-methoxy-4-pyridinyl)-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 157199742) has the molecular formula C87H86N16O5 and a molecular weight of 1435.75 g/mol. Its IUPAC name is (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(3-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-2-(2-methoxy-4-pyridinyl)-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(3-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-2-(2-methoxy-4-pyridinyl)-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• PubChem CID: 157199742
• Molecular Formula: C87H86N16O5
• Molecular Weight: 1435.75 g/mol
• Exact Mass: 1434.70
• IUPAC Name: (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(3-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-2-(2-methoxy-4-pyridinyl)-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(C)c4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(OC)c4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4C)nc(C)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C22H22N4O2.2C22H22N4O.C21H20N4O/c1-12-16-7-6-15-13(2)25-21(14-8-9-24-18(10-14)28-5)26-20(15)22(16,3)11-17(23-4)19(12)27;1-12-11-24-9-8-15(12)21-25-14(3)16-6-7-17-13(2)19(27)18(23-5)10-22(17,4)20(16)26-21;1-12-10-15(8-9-24-12)21-25-14(3)16-6-7-17-13(2)19(27)18(23-5)11-22(17,4)20(16)26-21;1-12-16-6-5-15-13(2)24-20(14-7-9-23-10-8-14)25-19(15)21(16,3)11-17(22-4)18(12)26/h8-12,16H,6-7H2,1-3,5H3;2*8-11,13,17H,6-7H2,1-4H3;7-12,16H,5-6H2,1-3H3/t12-,16-,22-;2*13-,17-,22-;12-,16-,21-/m1111/s1
• InChIKey: AQQXWINDACYTEB-ZGGVZITBSA-N
• XLogP: 15.38
• TPSA: 249.63 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.75
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(3-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-2-(2-methoxy-4-pyridinyl)-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 157199742) is (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(3-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-2-(2-methoxy-4-pyridinyl)-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

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

The canonical SMILES for (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(3-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-2-(2-methoxy-4-pyridinyl)-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(C)c4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(OC)c4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4C)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(3-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-2-(2-methoxy-4-pyridinyl)-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The InChIKey is AQQXWINDACYTEB-ZGGVZITBSA-N. The full InChI is InChI=1S/C22H22N4O2.2C22H22N4O.C21H20N4O/c1-12-16-7-6-15-13(2)25-21(14-8-9-24-18(10-14)28-5)26-20(15)22(16,3)11-17(23-4)19(12)27;1-12-11-24-9-8-15(12)21-25-14(3)16-6-7-17-13(2)19(27)18(23-5)10-22(17,4)20(16)26-21;1-12-10-15(8-9-24-12)21-25-14(3)16-6-7-17-13(2)19(27)18(23-5)11-22(17,4)20(16)26-21;1-12-16-6-5-15-13(2)24-20(14-7-9-23-10-8-14)25-19(15)21(16,3)11-17(22-4)18(12)26/h8-12,16H,6-7H2,1-3,5H3;2*8-11,13,17H,6-7H2,1-4H3;7-12,16H,5-6H2,1-3H3/t12-,16-,22-;2*13-,17-,22-;12-,16-,21-/m1111/s1.

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

(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(3-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-2-(2-methoxy-4-pyridinyl)-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 1435.75 g/mol, XLogP of 15.38, 5 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(3-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-2-(2-methoxy-4-pyridinyl)-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 157199742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).