(5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C25H28N4O3 — CID 26228323

IUPAC(5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H](NCc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C25H28N4O3/c1-28(15-17-6-4-3-5-7-17)25(30)24-20-13-19(9-10-21(20)29(2)27-24)26-14-18-8-11-22-23(12-18)32-16-31-22/h3-8,11-12,19,26H,9-10,13-16H2,1-2H3/t19-/m0/s1
InChIKeyWGUQXARZDJJBFK-IBGZPJMESA-N
MW432.52 g/mol
LogP3.07
Rot. Bonds6

About (5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide

(5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 26228323) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID26228323
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name(5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H](NCc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C25H28N4O3/c1-28(15-17-6-4-3-5-7-17)25(30)24-20-13-19(9-10-21(20)29(2)27-24)26-14-18-8-11-22-23(12-18)32-16-31-22/h3-8,11-12,19,26H,9-10,13-16H2,1-2H3/t19-/m0/s1
InChIKeyWGUQXARZDJJBFK-IBGZPJMESA-N
XLogP3.07
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide 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

N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162273
[5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 45160032
N-benzyl-5-[2-(dimethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45159102
N-benzyl-5-(cyclopropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164837
(5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26224065
(5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 51633358
N-benzyl-N,1-dimethyl-5-(3-morpholin-4-ylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45163436
N-benzyl-5-hydroxy-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 131952523
N-benzyl-5-(dimethylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162365
5-[(4-fluorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162389
(5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26230244
5-[2-(4-fluorophenyl)ethylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160444

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 26228323) is (5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide is CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H](NCc1ccc3c(c1)OCO3)CC2.
What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is WGUQXARZDJJBFK-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N4O3/c1-28(15-17-6-4-3-5-7-17)25(30)24-20-13-19(9-10-21(20)29(2)27-24)26-14-18-8-11-22-23(12-18)32-16-31-22/h3-8,11-12,19,26H,9-10,13-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
(5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 26228323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).