(6aS,7S,10aR)-2-cyclopropyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-4-ethoxy-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-pyrimidin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C98H105N17O11 — CID 158561808

About (6aS,7S,10aR)-2-cyclopropyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-4-ethoxy-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-pyrimidin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aS,7S,10aR)-2-cyclopropyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-4-ethoxy-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-pyrimidin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 158561808) has the molecular formula C98H105N17O11 and a molecular weight of 1697.03 g/mol. Its IUPAC name is (6aS,7S,10aR)-2-cyclopropyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-4-ethoxy-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-pyrimidin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aS,7S,10aR)-2-cyclopropyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-4-ethoxy-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-pyrimidin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• PubChem CID: 158561808
• Molecular Formula: C98H105N17O11
• Molecular Weight: 1697.03 g/mol
• Exact Mass: 1695.82
• IUPAC Name: (6aS,7S,10aR)-2-cyclopropyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-4-ethoxy-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-pyrimidin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cncnc4)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(OCC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C4CC4)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(OCC)nc(OCC)c3CC[C@H]2[C@H](C)C1=O
• InChI: InChI=1S/C22H21N3O2.C20H19N5O2.C19H23N3O3.C19H21N3O2.C18H21N3O2/c1-13-16-11-10-15-19(22(16,2)12-17(23-3)18(13)26)24-20(25-21(15)27-4)14-8-6-5-7-9-14;1-11-14-6-5-13-17(20(14,2)7-15(21-3)16(11)26)24-18(25-19(13)27-4)12-8-22-10-23-9-12;1-6-24-17-12-8-9-13-11(3)15(23)14(20-5)10-19(13,4)16(12)21-18(22-17)25-7-2;1-10-13-8-7-12-16(19(13,2)9-14(20-3)15(10)23)21-17(11-5-6-11)22-18(12)24-4;1-6-23-17-12-7-8-13-10(2)15(22)14(19-5)9-18(13,4)16(12)20-11(3)21-17/h5-9,12-13,16H,10-11H2,1-2,4H3;7-11,14H,5-6H2,1-2,4H3;10-11,13H,6-9H2,1-4H3;9-11,13H,5-8H2,1-2,4H3;9-10,13H,6-8H2,1-4H3/t13-,16-,22-;11-,14-,20-;11-,13-,19-;10-,13-,19-;10-,13-,18-/m00000/s1
• InChIKey: HQZBUVCWEGLYFW-GZKBUGGFSA-N
• XLogP: 16.13
• TPSA: 317.21 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1697.03
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aR)-2-cyclopropyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-4-ethoxy-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-pyrimidin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aS,7S,10aR)-2-cyclopropyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-4-ethoxy-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-pyrimidin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 158561808) is (6aS,7S,10aR)-2-cyclopropyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-4-ethoxy-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-pyrimidin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

What is the SMILES notation for (6aS,7S,10aR)-2-cyclopropyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-4-ethoxy-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-pyrimidin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aS,7S,10aR)-2-cyclopropyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-4-ethoxy-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-pyrimidin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cncnc4)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(OCC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C4CC4)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(OCC)nc(OCC)c3CC[C@H]2[C@H](C)C1=O.

What is the InChIKey of (6aS,7S,10aR)-2-cyclopropyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-4-ethoxy-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-pyrimidin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The InChIKey is HQZBUVCWEGLYFW-GZKBUGGFSA-N. The full InChI is InChI=1S/C22H21N3O2.C20H19N5O2.C19H23N3O3.C19H21N3O2.C18H21N3O2/c1-13-16-11-10-15-19(22(16,2)12-17(23-3)18(13)26)24-20(25-21(15)27-4)14-8-6-5-7-9-14;1-11-14-6-5-13-17(20(14,2)7-15(21-3)16(11)26)24-18(25-19(13)27-4)12-8-22-10-23-9-12;1-6-24-17-12-8-9-13-11(3)15(23)14(20-5)10-19(13,4)16(12)21-18(22-17)25-7-2;1-10-13-8-7-12-16(19(13,2)9-14(20-3)15(10)23)21-17(11-5-6-11)22-18(12)24-4;1-6-23-17-12-7-8-13-10(2)15(22)14(19-5)9-18(13,4)16(12)20-11(3)21-17/h5-9,12-13,16H,10-11H2,1-2,4H3;7-11,14H,5-6H2,1-2,4H3;10-11,13H,6-9H2,1-4H3;9-11,13H,5-8H2,1-2,4H3;9-10,13H,6-8H2,1-4H3/t13-,16-,22-;11-,14-,20-;11-,13-,19-;10-,13-,19-;10-,13-,18-/m00000/s1.

What are the key properties of (6aS,7S,10aR)-2-cyclopropyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-4-ethoxy-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-pyrimidin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

(6aS,7S,10aR)-2-cyclopropyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-4-ethoxy-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-pyrimidin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 1697.03 g/mol, XLogP of 16.13, 12 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,7S,10aR)-2-cyclopropyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-4-ethoxy-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-pyrimidin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 158561808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).