(5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C115H96N18O4S2 — CID 157190564

About (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 157190564) has the molecular formula C115H96N18O4S2 and a molecular weight of 1858.29 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• PubChem CID: 157190564
• Molecular Formula: C115H96N18O4S2
• Molecular Weight: 1858.29 g/mol
• Exact Mass: 1856.73
• IUPAC Name: (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccccc4)cn3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(Nc4ccccc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C32H28N4O.C31H26N4O.2C26H21N5OS/c1-21-27-19-18-26-30(32(27,2)20-28(33-3)29(21)37)36(35-31(26)34-24-12-8-5-9-13-24)25-16-14-23(15-17-25)22-10-6-4-7-11-22;1-20-25-16-15-24-28(22-12-8-5-9-13-22)34-35(30(24)31(25,2)18-26(32-3)29(20)36)27-17-14-23(19-33-27)21-10-6-4-7-11-21;1-15-17-12-11-16-22(19-9-6-7-13-28-19)30-31(25-29-18-8-4-5-10-21(18)33-25)24(16)26(17,2)14-20(27-3)23(15)32;1-15-18-11-10-17-22(16-7-6-12-28-14-16)30-31(25-29-19-8-4-5-9-21(19)33-25)24(17)26(18,2)13-20(27-3)23(15)32/h4-17,20-21,27H,18-19H2,1-2H3,(H,34,35);4-14,17-20,25H,15-16H2,1-2H3;4-10,13-15,17H,11-12H2,1-2H3;4-9,12-15,18H,10-11H2,1-2H3/t21-,27-,32-;20-,25-,31-;15-,17-,26-;15-,18-,26-/m1111/s1
• InChIKey: APQMWMXLFICDIB-KBYTYRHRSA-N
• XLogP: 24.34
• TPSA: 233.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1858.29
LogP ≤ 5	24.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The IUPAC name of (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 157190564) is (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

What is the SMILES notation for (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The canonical SMILES for (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccccc4)cn3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(Nc4ccccc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The InChIKey is APQMWMXLFICDIB-KBYTYRHRSA-N. The full InChI is InChI=1S/C32H28N4O.C31H26N4O.2C26H21N5OS/c1-21-27-19-18-26-30(32(27,2)20-28(33-3)29(21)37)36(35-31(26)34-24-12-8-5-9-13-24)25-16-14-23(15-17-25)22-10-6-4-7-11-22;1-20-25-16-15-24-28(22-12-8-5-9-13-22)34-35(30(24)31(25,2)18-26(32-3)29(20)36)27-17-14-23(19-33-27)21-10-6-4-7-11-21;1-15-17-12-11-16-22(19-9-6-7-13-28-19)30-31(25-29-18-8-4-5-10-21(18)33-25)24(16)26(17,2)14-20(27-3)23(15)32;1-15-18-11-10-17-22(16-7-6-12-28-14-16)30-31(25-29-19-8-4-5-9-21(19)33-25)24(17)26(18,2)13-20(27-3)23(15)32/h4-17,20-21,27H,18-19H2,1-2H3,(H,34,35);4-14,17-20,25H,15-16H2,1-2H3;4-10,13-15,17H,11-12H2,1-2H3;4-9,12-15,18H,10-11H2,1-2H3/t21-,27-,32-;20-,25-,31-;15-,17-,26-;15-,18-,26-/m1111/s1.

What are the key properties of (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

(5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 1858.29 g/mol, XLogP of 24.34, 11 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 157190564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).