(3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

C19H28N3O2+ — CID 7583584

IUPAC(3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)NC1CCCCC1
InChIInChI=1S/C19H27N3O2/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)/p+1/t13-,17-/m0/s1
InChIKeyUYLODSJNCWBYRT-GUYCJALGSA-O
MW330.45 g/mol
LogP0.63
Rot. Bonds4

About (3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

(3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide (PubChem CID 7583584) has the molecular formula C19H28N3O2+ and a molecular weight of 330.45 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
PubChem CID7583584
Molecular FormulaC19H28N3O2+
Molecular Weight330.45 g/mol
Exact Mass330.22
IUPAC Name(3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)NC1CCCCC1
InChIInChI=1S/C19H27N3O2/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)/p+1/t13-,17-/m0/s1
InChIKeyUYLODSJNCWBYRT-GUYCJALGSA-O
XLogP0.63
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667214
N-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide
CID 7554506
N-[1-(cyclooctylamino)-1-oxopropan-2-yl]benzamide
CID 18158922
(3S)-N-[(2R)-4-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 8015835
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7632057
cyclopentyl(1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl)methanone
CID 59078557
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7096437
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]cyclobutanecarboxamide
CID 47400512
(3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7633446
N-cyclohexyl-2-(2-iodoanilino)propanamide
CID 43083874
(3S)-N-[(2R,3R)-1-(cyclohexylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 26909904
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide (CID 7583584) is (3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide is C[C@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)NC1CCCCC1.
What is the InChIKey of (3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The InChIKey is UYLODSJNCWBYRT-GUYCJALGSA-O. The full InChI is InChI=1S/C19H27N3O2/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)/p+1/t13-,17-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
(3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide is sourced from PubChem (CID 7583584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).