(6aS,7S,10aR)-4-(butylamino)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-16,17-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one

C113H133BrN20O9 — CID 161125784

About (6aS,7S,10aR)-4-(butylamino)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-16,17-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one

(6aS,7S,10aR)-4-(butylamino)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-16,17-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one (PubChem CID 161125784) has the molecular formula C113H133BrN20O9 and a molecular weight of 1995.34 g/mol. Its IUPAC name is (6aS,7S,10aR)-4-(butylamino)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-16,17-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one.

Molecular Properties

• Compound Name: (6aS,7S,10aR)-4-(butylamino)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-16,17-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one
• PubChem CID: 161125784
• Molecular Formula: C113H133BrN20O9
• Molecular Weight: 1995.34 g/mol
• Exact Mass: 1992.97
• IUPAC Name: (6aS,7S,10aR)-4-(butylamino)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-16,17-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one
• SMILES: [C-]#[N+]C1=C[C@]2(C)c3c(ccc4c(Br)cnn34)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)(C)C)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)(C)C)nc(OCC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(NC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(NCCCC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3ncnc(OC)c3CC[C@H]2[C@H](C)C1=O
• InChI: InChI=1S/C21H27N3O2.C20H26N4O.C20H25N3O2.C19H18BrN3O.C17H20N4O.C16H17N3O2/c1-8-26-18-13-9-10-14-12(2)16(25)15(22-7)11-21(14,6)17(13)23-19(24-18)20(3,4)5;1-6-7-10-22-19-14-8-9-15-12(2)17(25)16(21-5)11-20(15,4)18(14)23-13(3)24-19;1-11-13-9-8-12-16(20(13,5)10-14(21-6)15(11)24)22-18(19(2,3)4)23-17(12)25-7;1-18(2)15-8-6-11-5-7-14-12(20)10-22-23(14)16(11)19(15,3)9-13(21-4)17(18)24;1-9-12-7-6-11-15(20-10(2)21-16(11)19-5)17(12,3)8-13(18-4)14(9)22;1-9-11-6-5-10-14(18-8-19-15(10)21-4)16(11,2)7-12(17-3)13(9)20/h11-12,14H,8-10H2,1-6H3;11-12,15H,6-10H2,1-4H3,(H,22,23,24);10-11,13H,8-9H2,1-5,7H3;5,7,9-10,15H,6,8H2,1-3H3;8-9,12H,6-7H2,1-3,5H3,(H,19,20,21);7-9,11H,5-6H2,1-2,4H3/t12-,14-,21-;12-,15-,20-;11-,13-,20-;15-,19-;9-,12-,17-;9-,11-,16-/m000000/s1
• InChIKey: ULNPNLRTNXNDSF-IWNMOKIRSA-N
• XLogP: 20.80
• TPSA: 326.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1995.34
LogP ≤ 5	20.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aR)-4-(butylamino)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-16,17-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one?

The IUPAC name of (6aS,7S,10aR)-4-(butylamino)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-16,17-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one (CID 161125784) is (6aS,7S,10aR)-4-(butylamino)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-16,17-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one.

What is the SMILES notation for (6aS,7S,10aR)-4-(butylamino)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-16,17-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one?

The canonical SMILES for (6aS,7S,10aR)-4-(butylamino)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-16,17-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one is [C-]#[N+]C1=C[C@]2(C)c3c(ccc4c(Br)cnn34)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)(C)C)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)(C)C)nc(OCC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(NC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(NCCCC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3ncnc(OC)c3CC[C@H]2[C@H](C)C1=O.

What is the InChIKey of (6aS,7S,10aR)-4-(butylamino)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-16,17-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one?

The InChIKey is ULNPNLRTNXNDSF-IWNMOKIRSA-N. The full InChI is InChI=1S/C21H27N3O2.C20H26N4O.C20H25N3O2.C19H18BrN3O.C17H20N4O.C16H17N3O2/c1-8-26-18-13-9-10-14-12(2)16(25)15(22-7)11-21(14,6)17(13)23-19(24-18)20(3,4)5;1-6-7-10-22-19-14-8-9-15-12(2)17(25)16(21-5)11-20(15,4)18(14)23-13(3)24-19;1-11-13-9-8-12-16(20(13,5)10-14(21-6)15(11)24)22-18(19(2,3)4)23-17(12)25-7;1-18(2)15-8-6-11-5-7-14-12(20)10-22-23(14)16(11)19(15,3)9-13(21-4)17(18)24;1-9-12-7-6-11-15(20-10(2)21-16(11)19-5)17(12,3)8-13(18-4)14(9)22;1-9-11-6-5-10-14(18-8-19-15(10)21-4)16(11,2)7-12(17-3)13(9)20/h11-12,14H,8-10H2,1-6H3;11-12,15H,6-10H2,1-4H3,(H,22,23,24);10-11,13H,8-9H2,1-5,7H3;5,7,9-10,15H,6,8H2,1-3H3;8-9,12H,6-7H2,1-3,5H3,(H,19,20,21);7-9,11H,5-6H2,1-2,4H3/t12-,14-,21-;12-,15-,20-;11-,13-,20-;15-,19-;9-,12-,17-;9-,11-,16-/m000000/s1.

What are the key properties of (6aS,7S,10aR)-4-(butylamino)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-16,17-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one?

(6aS,7S,10aR)-4-(butylamino)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-16,17-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one has a molecular weight of 1995.34 g/mol, XLogP of 20.80, 9 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,7S,10aR)-4-(butylamino)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-16,17-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one is sourced from PubChem (CID 161125784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).