(5aR,9aR)-3-benzyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-propan-2-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C120H130N18O6 — CID 158229843

IUPAC(5aR,9aR)-3-benzyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-propan-2-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(-c4ccccc4)c(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(C(C)C)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(Cc4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3C[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C27H25N3O.C23H25N3O.C21H21N3O.C19H25N3O.2C15H17N3O/c1-26(2)22-16-15-20-23(18-11-7-5-8-12-18)30(19-13-9-6-10-14-19)29-24(20)27(22,3)17-21(28-4)25(26)31;1-22(2)19-12-11-16-18(13-15-9-7-6-8-10-15)26(5)25-20(16)23(19,3)14-17(24-4)21(22)27;1-13-16-11-10-15-18(14-8-6-5-7-9-14)24(4)23-20(15)21(16,2)12-17(22-3)19(13)25;1-11(2)15-12-8-9-14-18(3,4)17(23)13(20-6)10-19(14,5)16(12)21-22(15)7;1-14(2)11-6-9-8-18(5)17-12(9)15(11,3)7-10(16-4)13(14)19;1-9-11-6-5-10-8-18(4)17-14(10)15(11,2)7-12(16-3)13(9)19/h5-14,17,22H,15-16H2,1-3H3;6-10,14,19H,11-13H2,1-3,5H3;5-9,12-13,16H,10-11H2,1-2,4H3;10-11,14H,8-9H2,1-5,7H3;7-8,11H,6H2,1-3,5H3;7-9,11H,5-6H2,1-2,4H3/t22-,27-;19-,23-;13-,16-,21-;14-,19-;11-,15+;9-,11-,15-/m000010/s1
InChIKeyGEFYURVLAGLHGU-SITGDDIESA-N
MW1920.48 g/mol
LogP22.24
Rot. Bonds6

About (5aR,9aR)-3-benzyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-propan-2-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,9aR)-3-benzyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-propan-2-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 158229843) has the molecular formula C120H130N18O6 and a molecular weight of 1920.48 g/mol. Its IUPAC name is (5aR,9aR)-3-benzyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-propan-2-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,9aR)-3-benzyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-propan-2-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
PubChem CID158229843
Molecular FormulaC120H130N18O6
Molecular Weight1920.48 g/mol
Exact Mass1919.04
IUPAC Name(5aR,9aR)-3-benzyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-propan-2-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(-c4ccccc4)c(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(C(C)C)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(Cc4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3C[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C27H25N3O.C23H25N3O.C21H21N3O.C19H25N3O.2C15H17N3O/c1-26(2)22-16-15-20-23(18-11-7-5-8-12-18)30(19-13-9-6-10-14-19)29-24(20)27(22,3)17-21(28-4)25(26)31;1-22(2)19-12-11-16-18(13-15-9-7-6-8-10-15)26(5)25-20(16)23(19,3)14-17(24-4)21(22)27;1-13-16-11-10-15-18(14-8-6-5-7-9-14)24(4)23-20(15)21(16,2)12-17(22-3)19(13)25;1-11(2)15-12-8-9-14-18(3,4)17(23)13(20-6)10-19(14,5)16(12)21-22(15)7;1-14(2)11-6-9-8-18(5)17-12(9)15(11,3)7-10(16-4)13(14)19;1-9-11-6-5-10-8-18(4)17-14(10)15(11,2)7-12(16-3)13(9)19/h5-14,17,22H,15-16H2,1-3H3;6-10,14,19H,11-13H2,1-3,5H3;5-9,12-13,16H,10-11H2,1-2,4H3;10-11,14H,8-9H2,1-5,7H3;7-8,11H,6H2,1-3,5H3;7-9,11H,5-6H2,1-2,4H3/t22-,27-;19-,23-;13-,16-,21-;14-,19-;11-,15+;9-,11-,15-/m000010/s1
InChIKeyGEFYURVLAGLHGU-SITGDDIESA-N
XLogP22.24
TPSA235.50 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001920.48
LogP ≤ 522.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (5aR,9aR)-3-benzyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-propan-2-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-3-benzyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-propan-2-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aR,9aR)-3-benzyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-propan-2-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 158229843) is (5aR,9aR)-3-benzyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-propan-2-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aR,9aR)-3-benzyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-propan-2-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aR,9aR)-3-benzyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-propan-2-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@]2(C)c3nn(-c4ccccc4)c(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(C(C)C)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(Cc4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3C[C@@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aR)-3-benzyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-propan-2-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The InChIKey is GEFYURVLAGLHGU-SITGDDIESA-N. The full InChI is InChI=1S/C27H25N3O.C23H25N3O.C21H21N3O.C19H25N3O.2C15H17N3O/c1-26(2)22-16-15-20-23(18-11-7-5-8-12-18)30(19-13-9-6-10-14-19)29-24(20)27(22,3)17-21(28-4)25(26)31;1-22(2)19-12-11-16-18(13-15-9-7-6-8-10-15)26(5)25-20(16)23(19,3)14-17(24-4)21(22)27;1-13-16-11-10-15-18(14-8-6-5-7-9-14)24(4)23-20(15)21(16,2)12-17(22-3)19(13)25;1-11(2)15-12-8-9-14-18(3,4)17(23)13(20-6)10-19(14,5)16(12)21-22(15)7;1-14(2)11-6-9-8-18(5)17-12(9)15(11,3)7-10(16-4)13(14)19;1-9-11-6-5-10-8-18(4)17-14(10)15(11,2)7-12(16-3)13(9)19/h5-14,17,22H,15-16H2,1-3H3;6-10,14,19H,11-13H2,1-3,5H3;5-9,12-13,16H,10-11H2,1-2,4H3;10-11,14H,8-9H2,1-5,7H3;7-8,11H,6H2,1-3,5H3;7-9,11H,5-6H2,1-2,4H3/t22-,27-;19-,23-;13-,16-,21-;14-,19-;11-,15+;9-,11-,15-/m000010/s1.
What are the key properties of (5aR,9aR)-3-benzyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-propan-2-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
(5aR,9aR)-3-benzyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-propan-2-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 1920.48 g/mol, XLogP of 22.24, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-3-benzyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-propan-2-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 158229843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).