(5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one

C22H28N2O — CID 164939433

IUPAC(5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one
SMILESCc1cccc(-c2c3c(nn2C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC3)c1
InChIInChI=1S/C22H28N2O/c1-14-7-6-8-15(13-14)19-16-9-10-17-21(2,3)18(25)11-12-22(17,4)20(16)23-24(19)5/h6-8,13,17H,9-12H2,1-5H3/t17-,22-/m0/s1
InChIKeyYHDKWUDYZCCKSK-JTSKRJEESA-N
MW336.48 g/mol
LogP4.60
Rot. Bonds1

About (5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one

(5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one (PubChem CID 164939433) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is (5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one
PubChem CID164939433
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name(5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one
SMILESCc1cccc(-c2c3c(nn2C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC3)c1
InChIInChI=1S/C22H28N2O/c1-14-7-6-8-15(13-14)19-16-9-10-17-21(2,3)18(25)11-12-22(17,4)20(16)23-24(19)5/h6-8,13,17H,9-12H2,1-5H3/t17-,22-/m0/s1
InChIKeyYHDKWUDYZCCKSK-JTSKRJEESA-N
XLogP4.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one?
The IUPAC name of (5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one (CID 164939433) is (5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one?
The canonical SMILES for (5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one is Cc1cccc(-c2c3c(nn2C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC3)c1.
What is the InChIKey of (5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one?
The InChIKey is YHDKWUDYZCCKSK-JTSKRJEESA-N. The full InChI is InChI=1S/C22H28N2O/c1-14-7-6-8-15(13-14)19-16-9-10-17-21(2,3)18(25)11-12-22(17,4)20(16)23-24(19)5/h6-8,13,17H,9-12H2,1-5H3/t17-,22-/m0/s1.
What are the key properties of (5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one?
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one has a molecular weight of 336.48 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 164939433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).