(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

C19H30N3O2+ — CID 7632057

IUPAC(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
SMILESCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)[C@H](C)CC
InChIInChI=1S/C19H29N3O2/c1-4-10-20-19(24)17(13(3)5-2)22-18(23)16-11-14-8-6-7-9-15(14)12-21-16/h6-9,13,16-17,21H,4-5,10-12H2,1-3H3,(H,20,24)(H,22,23)/p+1/t13-,16+,17+/m1/s1
InChIKeyOFWOJJAXANOARW-COXVUDFISA-O
MW332.47 g/mol
LogP0.73
Rot. Bonds7

About (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide (PubChem CID 7632057) has the molecular formula C19H30N3O2+ and a molecular weight of 332.47 g/mol. Its IUPAC name is (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
PubChem CID7632057
Molecular FormulaC19H30N3O2+
Molecular Weight332.47 g/mol
Exact Mass332.23
IUPAC Name(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
SMILESCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)[C@H](C)CC
InChIInChI=1S/C19H29N3O2/c1-4-10-20-19(24)17(13(3)5-2)22-18(23)16-11-14-8-6-7-9-15(14)12-21-16/h6-9,13,16-17,21H,4-5,10-12H2,1-3H3,(H,20,24)(H,22,23)/p+1/t13-,16+,17+/m1/s1
InChIKeyOFWOJJAXANOARW-COXVUDFISA-O
XLogP0.73
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7632058
(3S)-N-[(2S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7553770
(3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44666851
(3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7583584
(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)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7094991
(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-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7094005
N-[1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4904765
(3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40742954
(3S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995163

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The IUPAC name of (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide (CID 7632057) is (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide is CCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)[C@H](C)CC.
What is the InChIKey of (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The InChIKey is OFWOJJAXANOARW-COXVUDFISA-O. The full InChI is InChI=1S/C19H29N3O2/c1-4-10-20-19(24)17(13(3)5-2)22-18(23)16-11-14-8-6-7-9-15(14)12-21-16/h6-9,13,16-17,21H,4-5,10-12H2,1-3H3,(H,20,24)(H,22,23)/p+1/t13-,16+,17+/m1/s1.
What are the key properties of (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide is sourced from PubChem (CID 7632057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).