[(3S,3aS,7Z)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-tert-butylphenyl)methanone

C33H36N2O3 — CID 92949371

IUPAC[(3S,3aS,7Z)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-tert-butylphenyl)methanone
SMILESCOc1ccccc1/C=C1/CCC[C@@H]2C1=NN(C(=O)c1ccc(C(C)(C)C)cc1)[C@@H]2c1ccccc1OC
InChIInChI=1S/C33H36N2O3/c1-33(2,3)25-19-17-22(18-20-25)32(36)35-31(26-13-7-9-16-29(26)38-5)27-14-10-12-24(30(27)34-35)21-23-11-6-8-15-28(23)37-4/h6-9,11,13,15-21,27,31H,10,12,14H2,1-5H3/b24-21-/t27-,31-/m1/s1
InChIKeyKOGBODDJLIAIPB-KOWCZUKSSA-N
MW508.66 g/mol
LogP7.44
Rot. Bonds5

About [(3S,3aS,7Z)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-tert-butylphenyl)methanone

[(3S,3aS,7Z)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-tert-butylphenyl)methanone (PubChem CID 92949371) has the molecular formula C33H36N2O3 and a molecular weight of 508.66 g/mol. Its IUPAC name is [(3S,3aS,7Z)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[(3S,3aS,7Z)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-tert-butylphenyl)methanone
PubChem CID92949371
Molecular FormulaC33H36N2O3
Molecular Weight508.66 g/mol
Exact Mass508.27
IUPAC Name[(3S,3aS,7Z)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-tert-butylphenyl)methanone
SMILESCOc1ccccc1/C=C1/CCC[C@@H]2C1=NN(C(=O)c1ccc(C(C)(C)C)cc1)[C@@H]2c1ccccc1OC
InChIInChI=1S/C33H36N2O3/c1-33(2,3)25-19-17-22(18-20-25)32(36)35-31(26-13-7-9-16-29(26)38-5)27-14-10-12-24(30(27)34-35)21-23-11-6-8-15-28(23)37-4/h6-9,11,13,15-21,27,31H,10,12,14H2,1-5H3/b24-21-/t27-,31-/m1/s1
InChIKeyKOGBODDJLIAIPB-KOWCZUKSSA-N
XLogP7.44
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,3aS,7Z)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-tert-butylphenyl)methanone 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,3aR,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone
CID 7689450
[(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
(4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 3359079
[(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone
CID 51415882
[(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 35216859
(3-chlorophenyl)-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 6526556
4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid
CID 93017046
[3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone
CID 3446619
[3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 4249205
[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 6010481
[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
1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7072689

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7Z)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [(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) is [(3S,3aS,7Z)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [(3S,3aS,7Z)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [(3S,3aS,7Z)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-tert-butylphenyl)methanone is COc1ccccc1/C=C1/CCC[C@@H]2C1=NN(C(=O)c1ccc(C(C)(C)C)cc1)[C@@H]2c1ccccc1OC.
What is the InChIKey of [(3S,3aS,7Z)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is KOGBODDJLIAIPB-KOWCZUKSSA-N. The full InChI is InChI=1S/C33H36N2O3/c1-33(2,3)25-19-17-22(18-20-25)32(36)35-31(26-13-7-9-16-29(26)38-5)27-14-10-12-24(30(27)34-35)21-23-11-6-8-15-28(23)37-4/h6-9,11,13,15-21,27,31H,10,12,14H2,1-5H3/b24-21-/t27-,31-/m1/s1.
What are the key properties of [(3S,3aS,7Z)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-tert-butylphenyl)methanone?
[(3S,3aS,7Z)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 508.66 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7Z)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 92949371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).