(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenylmethanol

C26H28N2O — CID 164616022

IUPAC(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenylmethanol
SMILESCc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4ccccc4)[C@@]2(C)C3)cc1
InChIInChI=1S/C26H28N2O/c1-18-11-13-22(14-12-18)28-24-15-21-9-6-10-23(25(29)19-7-4-3-5-8-19)26(21,2)16-20(24)17-27-28/h3-5,7-8,11-15,17,23,25,29H,6,9-10,16H2,1-2H3/t23-,25+,26+/m1/s1
InChIKeyWZLSYKQRHBXSKA-AFESJLNVSA-N
MW384.52 g/mol
LogP5.66
Rot. Bonds3

About (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenylmethanol

(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenylmethanol (PubChem CID 164616022) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenylmethanol
PubChem CID164616022
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenylmethanol
SMILESCc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4ccccc4)[C@@]2(C)C3)cc1
InChIInChI=1S/C26H28N2O/c1-18-11-13-22(14-12-18)28-24-15-21-9-6-10-23(25(29)19-7-4-3-5-8-19)26(21,2)16-20(24)17-27-28/h3-5,7-8,11-15,17,23,25,29H,6,9-10,16H2,1-2H3/t23-,25+,26+/m1/s1
InChIKeyWZLSYKQRHBXSKA-AFESJLNVSA-N
XLogP5.66
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenylmethanol 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 (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenylmethanol?
The IUPAC name of (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenylmethanol (CID 164616022) is (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenylmethanol.
What is the SMILES notation for (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenylmethanol?
The canonical SMILES for (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenylmethanol is Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4ccccc4)[C@@]2(C)C3)cc1.
What is the InChIKey of (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenylmethanol?
The InChIKey is WZLSYKQRHBXSKA-AFESJLNVSA-N. The full InChI is InChI=1S/C26H28N2O/c1-18-11-13-22(14-12-18)28-24-15-21-9-6-10-23(25(29)19-7-4-3-5-8-19)26(21,2)16-20(24)17-27-28/h3-5,7-8,11-15,17,23,25,29H,6,9-10,16H2,1-2H3/t23-,25+,26+/m1/s1.
What are the key properties of (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenylmethanol?
(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenylmethanol has a molecular weight of 384.52 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenylmethanol is sourced from PubChem (CID 164616022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).