2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid

C17H19N3O4 — CID 129325415

IUPAC2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@H]1CN(C(=O)c2nccc3ccccc23)C[C@H]1O
InChIInChI=1S/C17H19N3O4/c1-19(10-15(22)23)13-8-20(9-14(13)21)17(24)16-12-5-3-2-4-11(12)6-7-18-16/h2-7,13-14,21H,8-10H2,1H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyYTPMGVNVRQCZSB-UONOGXRCSA-N
MW329.36 g/mol
LogP0.44
Rot. Bonds4

About 2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid

2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 129325415) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID129325415
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@H]1CN(C(=O)c2nccc3ccccc23)C[C@H]1O
InChIInChI=1S/C17H19N3O4/c1-19(10-15(22)23)13-8-20(9-14(13)21)17(24)16-12-5-3-2-4-11(12)6-7-18-16/h2-7,13-14,21H,8-10H2,1H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyYTPMGVNVRQCZSB-UONOGXRCSA-N
XLogP0.44
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738
2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid
CID 116680853
isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 25296938
[(3S)-3-hydroxypiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 107224794
2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129324962
2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 128970737
isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119413779
3,6-dihydro-2H-pyridin-1-yl(isoquinolin-1-yl)methanone
CID 141178399
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
CID 145399194
2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323967
[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone
CID 110121460
[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 164633243

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid (CID 129325415) is 2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid is CN(CC(=O)O)[C@H]1CN(C(=O)c2nccc3ccccc23)C[C@H]1O.
What is the InChIKey of 2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is YTPMGVNVRQCZSB-UONOGXRCSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-19(10-15(22)23)13-8-20(9-14(13)21)17(24)16-12-5-3-2-4-11(12)6-7-18-16/h2-7,13-14,21H,8-10H2,1H3,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of 2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid?
2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 329.36 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 129325415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).