N-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride

C22H34ClN3O2 — CID 119654629

IUPACN-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)C1CC2CCCCC2N1C(=O)c1ccccc1.Cl
InChIInChI=1S/C22H33N3O2.ClH/c1-22(2,14-23)15-24(3)21(27)19-13-17-11-7-8-12-18(17)25(19)20(26)16-9-5-4-6-10-16;/h4-6,9-10,17-19H,7-8,11-15,23H2,1-3H3;1H
InChIKeyNWLKSCVZVQRPPV-UHFFFAOYSA-N
MW407.99 g/mol
LogP3.33
Rot. Bonds5

About N-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride (PubChem CID 119654629) has the molecular formula C22H34ClN3O2 and a molecular weight of 407.99 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
PubChem CID119654629
Molecular FormulaC22H34ClN3O2
Molecular Weight407.99 g/mol
Exact Mass407.23
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)C1CC2CCCCC2N1C(=O)c1ccccc1.Cl
InChIInChI=1S/C22H33N3O2.ClH/c1-22(2,14-23)15-24(3)21(27)19-13-17-11-7-8-12-18(17)25(19)20(26)16-9-5-4-6-10-16;/h4-6,9-10,17-19H,7-8,11-15,23H2,1-3H3;1H
InChIKeyNWLKSCVZVQRPPV-UHFFFAOYSA-N
XLogP3.33
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid
CID 119232679
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride
CID 119485168
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
N-(3-aminopropyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119406820
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-phenyloxane-3-carboxamide
CID 119653593
methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
CID 124776472
(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544723
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119654596
1-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)piperidine-4-carboxamide
CID 119109669
1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119431726
2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid
CID 119225256
3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 129466820

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride (CID 119654629) is N-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride is CN(CC(C)(C)CN)C(=O)C1CC2CCCCC2N1C(=O)c1ccccc1.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The InChIKey is NWLKSCVZVQRPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2.ClH/c1-22(2,14-23)15-24(3)21(27)19-13-17-11-7-8-12-18(17)25(19)20(26)16-9-5-4-6-10-16;/h4-6,9-10,17-19H,7-8,11-15,23H2,1-3H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride has a molecular weight of 407.99 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119654629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).