[(3S,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone

C26H28N2O3 — CID 7689450

IUPAC[(3S,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone
SMILESCOc1ccccc1/C=C1\CCC[C@H]2C1=NN(C(=O)C1CC1)[C@@H]2c1ccccc1OC
InChIInChI=1S/C26H28N2O3/c1-30-22-12-5-3-8-18(22)16-19-9-7-11-21-24(19)27-28(26(29)17-14-15-17)25(21)20-10-4-6-13-23(20)31-2/h3-6,8,10,12-13,16-17,21,25H,7,9,11,14-15H2,1-2H3/b19-16+/t21-,25+/m0/s1
InChIKeyLDBGZTMDCAXTSF-WJHVFECRSA-N
MW416.52 g/mol
LogP5.24
Rot. Bonds5

About [(3S,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone

[(3S,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone (PubChem CID 7689450) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is [(3S,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone
PubChem CID7689450
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name[(3S,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone
SMILESCOc1ccccc1/C=C1\CCC[C@H]2C1=NN(C(=O)C1CC1)[C@@H]2c1ccccc1OC
InChIInChI=1S/C26H28N2O3/c1-30-22-12-5-3-8-18(22)16-19-9-7-11-21-24(19)27-28(26(29)17-14-15-17)25(21)20-10-4-6-13-23(20)31-2/h3-6,8,10,12-13,16-17,21,25H,7,9,11,14-15H2,1-2H3/b19-16+/t21-,25+/m0/s1
InChIKeyLDBGZTMDCAXTSF-WJHVFECRSA-N
XLogP5.24
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,3aS,7Z)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-tert-butylphenyl)methanone
CID 92949371
[(3R,3aS,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone
CID 5455925
cyclohexyl-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 6273883
1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-1-yloxyethanone
CID 6524538
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 23879050
[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] acetate
CID 9119320
[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 23993523
4-[(3R,3aR,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
CID 11885676
[(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone
CID 51415882
[3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone
CID 3446619
ethyl 2-[(3R,3aR,7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98675533
(3-chlorophenyl)-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 6526556

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone?
The IUPAC name of [(3S,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone (CID 7689450) is [(3S,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone is COc1ccccc1/C=C1\CCC[C@H]2C1=NN(C(=O)C1CC1)[C@@H]2c1ccccc1OC.
What is the InChIKey of [(3S,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone?
The InChIKey is LDBGZTMDCAXTSF-WJHVFECRSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-30-22-12-5-3-8-18(22)16-19-9-7-11-21-24(19)27-28(26(29)17-14-15-17)25(21)20-10-4-6-13-23(20)31-2/h3-6,8,10,12-13,16-17,21,25H,7,9,11,14-15H2,1-2H3/b19-16+/t21-,25+/m0/s1.
What are the key properties of [(3S,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone?
[(3S,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone has a molecular weight of 416.52 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 7689450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).