(5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]

C90H106Br2N8O6 — CID 158470324

IUPAC(5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]
SMILESCC1(C)C(=O)CC[C@]2(C)c3nn(-c4ccccc4)c(-c4ccccc4)c3CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)c3nn(-c4ccccc4)c(Br)c3CC[C@@H]12.CC1(C)[C@@H]2CCc3c(nn(-c4ccccc4)c3Br)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3cn(-c4ccccc4)nc3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C26H28N2O.C22H27BrN2O2.C22H28N2O2.C20H23BrN2O/c1-25(2)21-15-14-20-23(18-10-6-4-7-11-18)28(19-12-8-5-9-13-19)27-24(20)26(21,3)17-16-22(25)29;1-20(2)17-10-9-16-18(21(17,3)11-12-22(20)26-13-14-27-22)24-25(19(16)23)15-7-5-4-6-8-15;1-20(2)18-10-9-16-15-24(17-7-5-4-6-8-17)23-19(16)21(18,3)11-12-22(20)25-13-14-26-22;1-19(2)15-10-9-14-17(20(15,3)12-11-16(19)24)22-23(18(14)21)13-7-5-4-6-8-13/h4-13,21H,14-17H2,1-3H3;4-8,17H,9-14H2,1-3H3;4-8,15,18H,9-14H2,1-3H3;4-8,15H,9-12H2,1-3H3/t21-,26-;17-,21-;18-,21-;15-,20-/m0000/s1
InChIKeyHGGQQNJUMXPJQW-IXZUQVKFSA-N
MW1555.70 g/mol
LogP19.87
Rot. Bonds5

About (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]

(5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole] (PubChem CID 158470324) has the molecular formula C90H106Br2N8O6 and a molecular weight of 1555.70 g/mol. Its IUPAC name is (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole].

Molecular Properties

Compound Name(5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]
PubChem CID158470324
Molecular FormulaC90H106Br2N8O6
Molecular Weight1555.70 g/mol
Exact Mass1552.66
IUPAC Name(5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]
SMILESCC1(C)C(=O)CC[C@]2(C)c3nn(-c4ccccc4)c(-c4ccccc4)c3CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)c3nn(-c4ccccc4)c(Br)c3CC[C@@H]12.CC1(C)[C@@H]2CCc3c(nn(-c4ccccc4)c3Br)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3cn(-c4ccccc4)nc3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C26H28N2O.C22H27BrN2O2.C22H28N2O2.C20H23BrN2O/c1-25(2)21-15-14-20-23(18-10-6-4-7-11-18)28(19-12-8-5-9-13-19)27-24(20)26(21,3)17-16-22(25)29;1-20(2)17-10-9-16-18(21(17,3)11-12-22(20)26-13-14-27-22)24-25(19(16)23)15-7-5-4-6-8-15;1-20(2)18-10-9-16-15-24(17-7-5-4-6-8-17)23-19(16)21(18,3)11-12-22(20)25-13-14-26-22;1-19(2)15-10-9-14-17(20(15,3)12-11-16(19)24)22-23(18(14)21)13-7-5-4-6-8-13/h4-13,21H,14-17H2,1-3H3;4-8,17H,9-14H2,1-3H3;4-8,15,18H,9-14H2,1-3H3;4-8,15H,9-12H2,1-3H3/t21-,26-;17-,21-;18-,21-;15-,20-/m0000/s1
InChIKeyHGGQQNJUMXPJQW-IXZUQVKFSA-N
XLogP19.87
TPSA142.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.70
LogP ≤ 519.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]?
The IUPAC name of (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole] (CID 158470324) is (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole].
What is the SMILES notation for (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]?
The canonical SMILES for (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole] is CC1(C)C(=O)CC[C@]2(C)c3nn(-c4ccccc4)c(-c4ccccc4)c3CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)c3nn(-c4ccccc4)c(Br)c3CC[C@@H]12.CC1(C)[C@@H]2CCc3c(nn(-c4ccccc4)c3Br)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3cn(-c4ccccc4)nc3[C@@]2(C)CCC12OCCO2.
What is the InChIKey of (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]?
The InChIKey is HGGQQNJUMXPJQW-IXZUQVKFSA-N. The full InChI is InChI=1S/C26H28N2O.C22H27BrN2O2.C22H28N2O2.C20H23BrN2O/c1-25(2)21-15-14-20-23(18-10-6-4-7-11-18)28(19-12-8-5-9-13-19)27-24(20)26(21,3)17-16-22(25)29;1-20(2)17-10-9-16-18(21(17,3)11-12-22(20)26-13-14-27-22)24-25(19(16)23)15-7-5-4-6-8-15;1-20(2)18-10-9-16-15-24(17-7-5-4-6-8-17)23-19(16)21(18,3)11-12-22(20)25-13-14-26-22;1-19(2)15-10-9-14-17(20(15,3)12-11-16(19)24)22-23(18(14)21)13-7-5-4-6-8-13/h4-13,21H,14-17H2,1-3H3;4-8,17H,9-14H2,1-3H3;4-8,15,18H,9-14H2,1-3H3;4-8,15H,9-12H2,1-3H3/t21-,26-;17-,21-;18-,21-;15-,20-/m0000/s1.
What are the key properties of (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]?
(5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole] has a molecular weight of 1555.70 g/mol, XLogP of 19.87, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-6,6,9a-trimethyl-2,3-diphenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5aR,9aS)-3-bromo-6,6,9a-trimethyl-2-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-bromo-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole] is sourced from PubChem (CID 158470324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).