[(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate

C24H26N2O4 — CID 71078826

IUPAC[(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate
SMILESCOc1ccc([C@@H]2[C@H]3CCc4ccc(C)cc4C3=NN2C(=O)[C@H](C)OC(C)=O)cc1
InChIInChI=1S/C24H26N2O4/c1-14-5-6-17-9-12-20-22(21(17)13-14)25-26(24(28)15(2)30-16(3)27)23(20)18-7-10-19(29-4)11-8-18/h5-8,10-11,13,15,20,23H,9,12H2,1-4H3/t15-,20-,23+/m0/s1
InChIKeyFMPHJWRRFJPVLL-RWAHWCJQSA-N
MW406.48 g/mol
LogP3.81
Rot. Bonds4

About [(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate

[(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate (PubChem CID 71078826) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is [(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate
PubChem CID71078826
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name[(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate
SMILESCOc1ccc([C@@H]2[C@H]3CCc4ccc(C)cc4C3=NN2C(=O)[C@H](C)OC(C)=O)cc1
InChIInChI=1S/C24H26N2O4/c1-14-5-6-17-9-12-20-22(21(17)13-14)25-26(24(28)15(2)30-16(3)27)23(20)18-7-10-19(29-4)11-8-18/h5-8,10-11,13,15,20,23H,9,12H2,1-4H3/t15-,20-,23+/m0/s1
InChIKeyFMPHJWRRFJPVLL-RWAHWCJQSA-N
XLogP3.81
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate 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 [(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(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) is [(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate is COc1ccc([C@@H]2[C@H]3CCc4ccc(C)cc4C3=NN2C(=O)[C@H](C)OC(C)=O)cc1.
What is the InChIKey of [(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate?
The InChIKey is FMPHJWRRFJPVLL-RWAHWCJQSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-14-5-6-17-9-12-20-22(21(17)13-14)25-26(24(28)15(2)30-16(3)27)23(20)18-7-10-19(29-4)11-8-18/h5-8,10-11,13,15,20,23H,9,12H2,1-4H3/t15-,20-,23+/m0/s1.
What are the key properties of [(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate?
[(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 406.48 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 71078826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).