(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-1,5,6,6a-tetrahydrobenzo[h]quinoline-2,8-dione;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-piperidin-1-yl-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;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-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;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one

C119H121Br2N19O7 — CID 161401772

About (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-1,5,6,6a-tetrahydrobenzo[h]quinoline-2,8-dione;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-piperidin-1-yl-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;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-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;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one

(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-1,5,6,6a-tetrahydrobenzo[h]quinoline-2,8-dione;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-piperidin-1-yl-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;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-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;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one (PubChem CID 161401772) has the molecular formula C119H121Br2N19O7 and a molecular weight of 2089.21 g/mol. Its IUPAC name is (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-1,5,6,6a-tetrahydrobenzo[h]quinoline-2,8-dione;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-piperidin-1-yl-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;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-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;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one.

Molecular Properties

• Compound Name: (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-1,5,6,6a-tetrahydrobenzo[h]quinoline-2,8-dione;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-piperidin-1-yl-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;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-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;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one
• PubChem CID: 161401772
• Molecular Formula: C119H121Br2N19O7
• Molecular Weight: 2089.21 g/mol
• Exact Mass: 2085.81
• IUPAC Name: (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-1,5,6,6a-tetrahydrobenzo[h]quinoline-2,8-dione;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-piperidin-1-yl-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;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-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;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[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)c3[nH]c(=O)ccc3CC[C@H]2C(C)(C)C1=O.[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)c3c(ccc4ccnn34)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(-c5ccccc5)cnn34)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(N4CCCCC4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc4c(Br)ccn4cc3CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C24H22N4O.C21H26N4O.2C19H18BrN3O.C19H19N3O.C17H18N2O2/c1-23(2)19-11-10-16-13-26-22-17(15-8-6-5-7-9-15)14-27-28(22)20(16)24(19,3)12-18(25-4)21(23)29;1-13-16-9-8-15-19(21(16,3)12-17(22-4)18(13)26)23-14(2)24-20(15)25-10-6-5-7-11-25;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;1-18(2)14-6-5-11-10-23-8-7-12(20)17(23)22-15(11)19(14,3)9-13(21-4)16(18)24;1-18(2)15-8-6-12-5-7-13-9-10-21-22(13)16(12)19(15,3)11-14(20-4)17(18)23;1-16(2)12-7-5-10-6-8-13(20)19-14(10)17(12,3)9-11(18-4)15(16)21/h5-9,12-14,19H,10-11H2,1-3H3;12-13,16H,5-11H2,1-3H3;5,7,9-10,15H,6,8H2,1-3H3;7-10,14H,5-6H2,1-3H3;5,7,9-11,15H,6,8H2,1-3H3;6,8-9,12H,5,7H2,1-3H3,(H,19,20)/t19-,24-;13-,16-,21-;15-,19-;14-,19-;15-,19-;12-,17-/m000000/s1
• InChIKey: VUIDYTLLYHMKHO-MFZIGGITSA-N
• XLogP: 23.08
• TPSA: 272.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2089.21
LogP ≤ 5	23.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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-1,5,6,6a-tetrahydrobenzo[h]quinoline-2,8-dione;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-piperidin-1-yl-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;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-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;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one?

The IUPAC name of (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-1,5,6,6a-tetrahydrobenzo[h]quinoline-2,8-dione;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-piperidin-1-yl-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;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-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;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one (CID 161401772) is (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-1,5,6,6a-tetrahydrobenzo[h]quinoline-2,8-dione;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-piperidin-1-yl-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;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-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;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one.

What is the SMILES notation for (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-1,5,6,6a-tetrahydrobenzo[h]quinoline-2,8-dione;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-piperidin-1-yl-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;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-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;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one?

The canonical SMILES for (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-1,5,6,6a-tetrahydrobenzo[h]quinoline-2,8-dione;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-piperidin-1-yl-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;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-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;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[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)c3[nH]c(=O)ccc3CC[C@H]2C(C)(C)C1=O.[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)c3c(ccc4ccnn34)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(-c5ccccc5)cnn34)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(N4CCCCC4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc4c(Br)ccn4cc3CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-1,5,6,6a-tetrahydrobenzo[h]quinoline-2,8-dione;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-piperidin-1-yl-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;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-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;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one?

The InChIKey is VUIDYTLLYHMKHO-MFZIGGITSA-N. The full InChI is InChI=1S/C24H22N4O.C21H26N4O.2C19H18BrN3O.C19H19N3O.C17H18N2O2/c1-23(2)19-11-10-16-13-26-22-17(15-8-6-5-7-9-15)14-27-28(22)20(16)24(19,3)12-18(25-4)21(23)29;1-13-16-9-8-15-19(21(16,3)12-17(22-4)18(13)26)23-14(2)24-20(15)25-10-6-5-7-11-25;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;1-18(2)14-6-5-11-10-23-8-7-12(20)17(23)22-15(11)19(14,3)9-13(21-4)16(18)24;1-18(2)15-8-6-12-5-7-13-9-10-21-22(13)16(12)19(15,3)11-14(20-4)17(18)23;1-16(2)12-7-5-10-6-8-13(20)19-14(10)17(12,3)9-11(18-4)15(16)21/h5-9,12-14,19H,10-11H2,1-3H3;12-13,16H,5-11H2,1-3H3;5,7,9-10,15H,6,8H2,1-3H3;7-10,14H,5-6H2,1-3H3;5,7,9-11,15H,6,8H2,1-3H3;6,8-9,12H,5,7H2,1-3H3,(H,19,20)/t19-,24-;13-,16-,21-;15-,19-;14-,19-;15-,19-;12-,17-/m000000/s1.

What are the key properties of (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-1,5,6,6a-tetrahydrobenzo[h]quinoline-2,8-dione;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-piperidin-1-yl-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;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-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;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one?

(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-1,5,6,6a-tetrahydrobenzo[h]quinoline-2,8-dione;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-piperidin-1-yl-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;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-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;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one has a molecular weight of 2089.21 g/mol, XLogP of 23.08, 2 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-9-isocyano-7,7,10a-trimethyl-1,5,6,6a-tetrahydrobenzo[h]quinoline-2,8-dione;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-piperidin-1-yl-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;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-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;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one is sourced from PubChem (CID 161401772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).