(2S)-1-[(3R,3aR)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxypropan-1-one

C22H24N2O2 — CID 71078831

IUPAC(2S)-1-[(3R,3aR)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxypropan-1-one
SMILESCc1ccc([C@H]2[C@H]3CCc4ccc(C)cc4C3=NN2C(=O)[C@H](C)O)cc1
InChIInChI=1S/C22H24N2O2/c1-13-4-8-17(9-5-13)21-18-11-10-16-7-6-14(2)12-19(16)20(18)23-24(21)22(26)15(3)25/h4-9,12,15,18,21,25H,10-11H2,1-3H3/t15-,18-,21-/m0/s1
InChIKeyWWYHXZMEKIYHBJ-XERREHJYSA-N
MW348.45 g/mol
LogP3.53
Rot. Bonds2

About (2S)-1-[(3R,3aR)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxypropan-1-one

(2S)-1-[(3R,3aR)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxypropan-1-one (PubChem CID 71078831) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (2S)-1-[(3R,3aR)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R,3aR)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxypropan-1-one
PubChem CID71078831
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(2S)-1-[(3R,3aR)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxypropan-1-one
SMILESCc1ccc([C@H]2[C@H]3CCc4ccc(C)cc4C3=NN2C(=O)[C@H](C)O)cc1
InChIInChI=1S/C22H24N2O2/c1-13-4-8-17(9-5-13)21-18-11-10-16-7-6-14(2)12-19(16)20(18)23-24(21)22(26)15(3)25/h4-9,12,15,18,21,25H,10-11H2,1-3H3/t15-,18-,21-/m0/s1
InChIKeyWWYHXZMEKIYHBJ-XERREHJYSA-N
XLogP3.53
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate
CID 71078823
[(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate
CID 71078826
1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 122679632
1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 122679645
methyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
CID 89253762
1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 22332037
[4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate
CID 24753841
1-[(3R,3aR)-8-methoxy-3-pyridin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 24752934
ethyl (E)-3-[(3S,3aR)-8-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 7128903
1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione
CID 159474340
1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 7118043
ethyl 3-[7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 2833409

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,3aR)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[(3R,3aR)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxypropan-1-one (CID 71078831) is (2S)-1-[(3R,3aR)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[(3R,3aR)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[(3R,3aR)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxypropan-1-one is Cc1ccc([C@H]2[C@H]3CCc4ccc(C)cc4C3=NN2C(=O)[C@H](C)O)cc1.
What is the InChIKey of (2S)-1-[(3R,3aR)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxypropan-1-one?
The InChIKey is WWYHXZMEKIYHBJ-XERREHJYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-13-4-8-17(9-5-13)21-18-11-10-16-7-6-14(2)12-19(16)20(18)23-24(21)22(26)15(3)25/h4-9,12,15,18,21,25H,10-11H2,1-3H3/t15-,18-,21-/m0/s1.
What are the key properties of (2S)-1-[(3R,3aR)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxypropan-1-one?
(2S)-1-[(3R,3aR)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxypropan-1-one has a molecular weight of 348.45 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,3aR)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 71078831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).