(3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

C18H28ClN3O2 — CID 44666851

IUPAC(3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(C)C.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-4-9-19-18(23)16(12(2)3)21-17(22)15-10-13-7-5-6-8-14(13)11-20-15;/h5-8,12,15-16,20H,4,9-11H2,1-3H3,(H,19,23)(H,21,22);1H/t15-,16-;/m0./s1
InChIKeyNPIWPAAULNBAAD-MOGJOVFKSA-N
MW353.89 g/mol
LogP1.79
Rot. Bonds6

About (3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

(3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (PubChem CID 44666851) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is (3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
PubChem CID44666851
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name(3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(C)C.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-4-9-19-18(23)16(12(2)3)21-17(22)15-10-13-7-5-6-8-14(13)11-20-15;/h5-8,12,15-16,20H,4,9-11H2,1-3H3,(H,19,23)(H,21,22);1H/t15-,16-;/m0./s1
InChIKeyNPIWPAAULNBAAD-MOGJOVFKSA-N
XLogP1.79
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7632058
(3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 51554893
(3S)-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7620882
N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667875
(3S)-N-[3-oxo-3-(propylamino)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896424
(3R)-N-[(2S,3S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124894714
(3S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995163
(3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995134
N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667457
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
N-(3-methylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61464120
N-(3-ethylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63842151

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (CID 44666851) is (3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is CCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(C)C.Cl.
What is the InChIKey of (3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The InChIKey is NPIWPAAULNBAAD-MOGJOVFKSA-N. The full InChI is InChI=1S/C18H27N3O2.ClH/c1-4-9-19-18(23)16(12(2)3)21-17(22)15-10-13-7-5-6-8-14(13)11-20-15;/h5-8,12,15-16,20H,4,9-11H2,1-3H3,(H,19,23)(H,21,22);1H/t15-,16-;/m0./s1.
What are the key properties of (3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
(3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 44666851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).