2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride

C22H34ClN3O2 — CID 119557129

IUPAC2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
SMILESCCC(C)C(=O)N1Cc2ccccc2CC1C(=O)NCCC1CCCNC1.Cl
InChIInChI=1S/C22H33N3O2.ClH/c1-3-16(2)22(27)25-15-19-9-5-4-8-18(19)13-20(25)21(26)24-12-10-17-7-6-11-23-14-17;/h4-5,8-9,16-17,20,23H,3,6-7,10-15H2,1-2H3,(H,24,26);1H
InChIKeyRZWURHWJVURQRJ-UHFFFAOYSA-N
MW407.99 g/mol
LogP2.91
Rot. Bonds6

About 2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride

2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride (PubChem CID 119557129) has the molecular formula C22H34ClN3O2 and a molecular weight of 407.99 g/mol. Its IUPAC name is 2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
PubChem CID119557129
Molecular FormulaC22H34ClN3O2
Molecular Weight407.99 g/mol
Exact Mass407.23
IUPAC Name2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
SMILESCCC(C)C(=O)N1Cc2ccccc2CC1C(=O)NCCC1CCCNC1.Cl
InChIInChI=1S/C22H33N3O2.ClH/c1-3-16(2)22(27)25-15-19-9-5-4-8-18(19)13-20(25)21(26)24-12-10-17-7-6-11-23-14-17;/h4-5,8-9,16-17,20,23H,3,6-7,10-15H2,1-2H3,(H,24,26);1H
InChIKeyRZWURHWJVURQRJ-UHFFFAOYSA-N
XLogP2.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride with MolForge

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Related Compounds

2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 119350343
N-(2-piperidin-3-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119557953
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 154744908
N-(2-piperidin-3-ylethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396103
1-(2-phenylacetyl)-N-(2-piperidin-3-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119557113
(3S)-2-[(2R)-2-methylbutanoyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52528088
2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 60622920
(3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11744442
5-oxo-1-(1-phenylethyl)-N-(2-piperidin-3-ylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119554911
1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one
CID 110921206
1-benzyl-N-(2-piperidin-3-ylethyl)piperidine-2-carboxamide;dihydrochloride
CID 119558347
1-(benzenesulfonyl)-N-(2-piperidin-3-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119559231

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of 2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride (CID 119557129) is 2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for 2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for 2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride is CCC(C)C(=O)N1Cc2ccccc2CC1C(=O)NCCC1CCCNC1.Cl.
What is the InChIKey of 2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The InChIKey is RZWURHWJVURQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2.ClH/c1-3-16(2)22(27)25-15-19-9-5-4-8-18(19)13-20(25)21(26)24-12-10-17-7-6-11-23-14-17;/h4-5,8-9,16-17,20,23H,3,6-7,10-15H2,1-2H3,(H,24,26);1H.
What are the key properties of 2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride has a molecular weight of 407.99 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 119557129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).