N-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride

C17H25ClN4O4S — CID 119971403

IUPACN-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)C1
InChIInChI=1S/C17H24N4O4S.ClH/c18-6-8-20-16(22)13-2-1-9-21(11-13)26(24,25)14-4-3-12-5-7-19-17(23)15(12)10-14;/h3-4,10,13H,1-2,5-9,11,18H2,(H,19,23)(H,20,22);1H
InChIKeyUMVFZXXONCNFDU-UHFFFAOYSA-N
MW416.93 g/mol
LogP-0.13
Rot. Bonds5

About N-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride

N-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride (PubChem CID 119971403) has the molecular formula C17H25ClN4O4S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride
PubChem CID119971403
Molecular FormulaC17H25ClN4O4S
Molecular Weight416.93 g/mol
Exact Mass416.13
IUPAC NameN-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)C1
InChIInChI=1S/C17H24N4O4S.ClH/c18-6-8-20-16(22)13-2-1-9-21(11-13)26(24,25)14-4-3-12-5-7-19-17(23)15(12)10-14;/h3-4,10,13H,1-2,5-9,11,18H2,(H,19,23)(H,20,22);1H
InChIKeyUMVFZXXONCNFDU-UHFFFAOYSA-N
XLogP-0.13
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 71875688
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CID 119971084
N-(2-aminoethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119383671
N-(2-aminoethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971355
N-(2-aminoethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971495
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CID 119971336
N-(2-aminoethyl)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxamide;hydrochloride
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N-(2-aminoethyl)-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 63253265
N-(2-aminoethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971408

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride (CID 119971403) is N-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride is Cl.NCCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)C1.
What is the InChIKey of N-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride?
The InChIKey is UMVFZXXONCNFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S.ClH/c18-6-8-20-16(22)13-2-1-9-21(11-13)26(24,25)14-4-3-12-5-7-19-17(23)15(12)10-14;/h3-4,10,13H,1-2,5-9,11,18H2,(H,19,23)(H,20,22);1H.
What are the key properties of N-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride?
N-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride has a molecular weight of 416.93 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119971403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).