2-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol

C22H28N2O2 — CID 164616723

IUPAC2-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol
SMILESCOc1ccc(-n2ncc3c2C=C2CCC[C@H](C(C)(C)O)[C@@]2(C)C3)cc1
InChIInChI=1S/C22H28N2O2/c1-21(2,25)20-7-5-6-16-12-19-15(13-22(16,20)3)14-23-24(19)17-8-10-18(26-4)11-9-17/h8-12,14,20,25H,5-7,13H2,1-4H3/t20-,22+/m1/s1
InChIKeyWHGKWYAFLKLWNU-IRLDBZIGSA-N
MW352.48 g/mol
LogP4.40
Rot. Bonds3

About 2-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol

2-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol (PubChem CID 164616723) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol
PubChem CID164616723
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name2-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol
SMILESCOc1ccc(-n2ncc3c2C=C2CCC[C@H](C(C)(C)O)[C@@]2(C)C3)cc1
InChIInChI=1S/C22H28N2O2/c1-21(2,25)20-7-5-6-16-12-19-15(13-22(16,20)3)14-23-24(19)17-8-10-18(26-4)11-9-17/h8-12,14,20,25H,5-7,13H2,1-4H3/t20-,22+/m1/s1
InChIKeyWHGKWYAFLKLWNU-IRLDBZIGSA-N
XLogP4.40
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol?
The IUPAC name of 2-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol (CID 164616723) is 2-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol is COc1ccc(-n2ncc3c2C=C2CCC[C@H](C(C)(C)O)[C@@]2(C)C3)cc1.
What is the InChIKey of 2-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol?
The InChIKey is WHGKWYAFLKLWNU-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-21(2,25)20-7-5-6-16-12-19-15(13-22(16,20)3)14-23-24(19)17-8-10-18(26-4)11-9-17/h8-12,14,20,25H,5-7,13H2,1-4H3/t20-,22+/m1/s1.
What are the key properties of 2-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol?
2-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol has a molecular weight of 352.48 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol is sourced from PubChem (CID 164616723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).