1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone

C28H34N3O+ — CID 7837970

IUPAC1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
SMILESCC1CC[NH+](CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)CC1
InChIInChI=1S/C28H33N3O/c1-21-15-17-30(18-16-21)20-26(32)31-28(23-11-6-3-7-12-23)25-14-8-13-24(27(25)29-31)19-22-9-4-2-5-10-22/h2-7,9-12,19,21,25,28H,8,13-18,20H2,1H3/p+1/b24-19+/t25-,28-/m1/s1
InChIKeyBGWAFHYACKIQPE-UPEWEOSDSA-O
MW428.60 g/mol
LogP4.12
Rot. Bonds4

About 1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone

1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone (PubChem CID 7837970) has the molecular formula C28H34N3O+ and a molecular weight of 428.60 g/mol. Its IUPAC name is 1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
PubChem CID7837970
Molecular FormulaC28H34N3O+
Molecular Weight428.60 g/mol
Exact Mass428.27
IUPAC Name1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
SMILESCC1CC[NH+](CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)CC1
InChIInChI=1S/C28H33N3O/c1-21-15-17-30(18-16-21)20-26(32)31-28(23-11-6-3-7-12-23)25-14-8-13-24(27(25)29-31)19-22-9-4-2-5-10-22/h2-7,9-12,19,21,25,28H,8,13-18,20H2,1H3/p+1/b24-19+/t25-,28-/m1/s1
InChIKeyBGWAFHYACKIQPE-UPEWEOSDSA-O
XLogP4.12
TPSA37.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone 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

1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 7837976
1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7072689
1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7290470
1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone
CID 7987340
[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] acetate
CID 9119320
[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
CID 7428411
1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 100837488
(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone
CID 3525979
[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 6112896
(7Z)-7-benzylidene-N-(3,4-dichlorophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
CID 6260537
4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid
CID 93017046
[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone
CID 6512793

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone?
The IUPAC name of 1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone (CID 7837970) is 1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone is CC1CC[NH+](CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)CC1.
What is the InChIKey of 1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone?
The InChIKey is BGWAFHYACKIQPE-UPEWEOSDSA-O. The full InChI is InChI=1S/C28H33N3O/c1-21-15-17-30(18-16-21)20-26(32)31-28(23-11-6-3-7-12-23)25-14-8-13-24(27(25)29-31)19-22-9-4-2-5-10-22/h2-7,9-12,19,21,25,28H,8,13-18,20H2,1H3/p+1/b24-19+/t25-,28-/m1/s1.
What are the key properties of 1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone?
1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone has a molecular weight of 428.60 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone is sourced from PubChem (CID 7837970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).