(3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

C19H28ClN3O2 — CID 44667214

IUPAC(3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCCC1.Cl
InChIInChI=1S/C19H27N3O2.ClH/c1-13(18(23)22-16-9-3-2-4-10-16)21-19(24)17-11-14-7-5-6-8-15(14)12-20-17;/h5-8,13,16-17,20H,2-4,9-12H2,1H3,(H,21,24)(H,22,23);1H/t13-,17+;/m1./s1
InChIKeyOCDUDGMOYJKJKW-YNDBEVAQSA-N
MW365.91 g/mol
LogP2.08
Rot. Bonds4

About (3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

(3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (PubChem CID 44667214) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
PubChem CID44667214
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name(3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCCC1.Cl
InChIInChI=1S/C19H27N3O2.ClH/c1-13(18(23)22-16-9-3-2-4-10-16)21-19(24)17-11-14-7-5-6-8-15(14)12-20-17;/h5-8,13,16-17,20H,2-4,9-12H2,1H3,(H,21,24)(H,22,23);1H/t13-,17+;/m1./s1
InChIKeyOCDUDGMOYJKJKW-YNDBEVAQSA-N
XLogP2.08
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride with MolForge

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Related Compounds

(3S)-N-[(2R)-1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44668197
N-(1-cyclohexylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119279812
(3S)-N-[(2R,3R)-1-(cyclohexylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 26909904
N-(1-cyclohexylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62407046
(3S)-N-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 56663413
(3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7633446
(3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7583584
methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate
CID 43709406
methyl (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoate
CID 93268314
N-(3-methylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119285436
(3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52994169
(3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7598685

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (CID 44667214) is (3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCCC1.Cl.
What is the InChIKey of (3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The InChIKey is OCDUDGMOYJKJKW-YNDBEVAQSA-N. The full InChI is InChI=1S/C19H27N3O2.ClH/c1-13(18(23)22-16-9-3-2-4-10-16)21-19(24)17-11-14-7-5-6-8-15(14)12-20-17;/h5-8,13,16-17,20H,2-4,9-12H2,1H3,(H,21,24)(H,22,23);1H/t13-,17+;/m1./s1.
What are the key properties of (3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
(3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride has a molecular weight of 365.91 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 44667214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).