(2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]hexanoic acid

C17H21NO4 — CID 135019904

IUPAC(2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)[C@H]1c2ccccc2C=CN1C(=O)OC
InChIInChI=1S/C17H21NO4/c1-3-4-8-14(16(19)20)15-13-9-6-5-7-12(13)10-11-18(15)17(21)22-2/h5-7,9-11,14-15H,3-4,8H2,1-2H3,(H,19,20)/t14-,15-/m1/s1
InChIKeyHIXYRMFXVWHVCV-HUUCEWRRSA-N
MW303.36 g/mol
LogP3.67
Rot. Bonds5

About (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]hexanoic acid

(2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]hexanoic acid (PubChem CID 135019904) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]hexanoic acid
PubChem CID135019904
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)[C@H]1c2ccccc2C=CN1C(=O)OC
InChIInChI=1S/C17H21NO4/c1-3-4-8-14(16(19)20)15-13-9-6-5-7-12(13)10-11-18(15)17(21)22-2/h5-7,9-11,14-15H,3-4,8H2,1-2H3,(H,19,20)/t14-,15-/m1/s1
InChIKeyHIXYRMFXVWHVCV-HUUCEWRRSA-N
XLogP3.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-Acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
CID 2770902
(2-Acetyl-1,2-dihydroisoquinolin-1-yl)acetic acid
CID 2770905
methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate
CID 16759312
dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
CID 16759319
dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 16759313
methyl 3-cyclopropyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
CID 16759314
methyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate
CID 16759318
methyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
CID 16759036
dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
CID 16759321
2-((3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid
CID 2761615
2-[(3R)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid
CID 7009763
3-{2-[(Tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}propanoic acid
CID 66832941

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]hexanoic acid?
The IUPAC name of (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]hexanoic acid (CID 135019904) is (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]hexanoic acid.
What is the SMILES notation for (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]hexanoic acid?
The canonical SMILES for (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]hexanoic acid is CCCC[C@@H](C(=O)O)[C@H]1c2ccccc2C=CN1C(=O)OC.
What is the InChIKey of (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]hexanoic acid?
The InChIKey is HIXYRMFXVWHVCV-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-4-8-14(16(19)20)15-13-9-6-5-7-12(13)10-11-18(15)17(21)22-2/h5-7,9-11,14-15H,3-4,8H2,1-2H3,(H,19,20)/t14-,15-/m1/s1.
What are the key properties of (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]hexanoic acid?
(2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]hexanoic acid has a molecular weight of 303.36 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]hexanoic acid is sourced from PubChem (CID 135019904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).