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

C21H25ClN4O2 — CID 119515719

IUPACN-(6-amino-3-pyridinyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
SMILESCl.Nc1ccc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)cn1
InChIInChI=1S/C21H24N4O2.ClH/c22-19-11-10-16(13-23-19)24-20(26)18-12-15-8-4-5-9-17(15)25(18)21(27)14-6-2-1-3-7-14;/h1-3,6-7,10-11,13,15,17-18H,4-5,8-9,12H2,(H2,22,23)(H,24,26);1H
InChIKeyUCHYSYKREVMRGQ-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.50
Rot. Bonds3

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

N-(6-amino-3-pyridinyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride (PubChem CID 119515719) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-(6-amino-3-pyridinyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-3-pyridinyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
PubChem CID119515719
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC NameN-(6-amino-3-pyridinyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
SMILESCl.Nc1ccc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)cn1
InChIInChI=1S/C21H24N4O2.ClH/c22-19-11-10-16(13-23-19)24-20(26)18-12-15-8-4-5-9-17(15)25(18)21(27)14-6-2-1-3-7-14;/h1-3,6-7,10-11,13,15,17-18H,4-5,8-9,12H2,(H2,22,23)(H,24,26);1H
InChIKeyUCHYSYKREVMRGQ-UHFFFAOYSA-N
XLogP3.50
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(6-amino-3-pyridinyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

N-(6-amino-3-pyridinyl)-1-benzoylpiperidine-4-carboxamide;hydrochloride
CID 119516000
N-(6-amino-3-pyridinyl)-1-benzoylpiperidine-3-carboxamide
CID 119516397
3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 129466820
N-(3-aminopropyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119406820
2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid
CID 119225256
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
1-[4-(carbamoylamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169372
1-benzoyl-N-(1-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 112805006
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
1-(2-methoxybenzoyl)-N-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 42958677
methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
CID 124776472

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-3-pyridinyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The IUPAC name of N-(6-amino-3-pyridinyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride (CID 119515719) is N-(6-amino-3-pyridinyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-amino-3-pyridinyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(6-amino-3-pyridinyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride is Cl.Nc1ccc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)cn1.
What is the InChIKey of N-(6-amino-3-pyridinyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The InChIKey is UCHYSYKREVMRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.ClH/c22-19-11-10-16(13-23-19)24-20(26)18-12-15-8-4-5-9-17(15)25(18)21(27)14-6-2-1-3-7-14;/h1-3,6-7,10-11,13,15,17-18H,4-5,8-9,12H2,(H2,22,23)(H,24,26);1H.
What are the key properties of N-(6-amino-3-pyridinyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
N-(6-amino-3-pyridinyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride has a molecular weight of 400.91 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-3-pyridinyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119515719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).