2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C25H26ClN3O6 — CID 118387685

IUPAC2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1cc(C)n(CCOC(=O)ON2CCc3ccccc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)n1
InChIInChI=1S/C25H26ClN3O6/c1-16-13-17(2)28(27-16)11-12-33-25(32)35-29-10-9-18-5-3-4-6-20(18)24(29)21-14-19(26)7-8-22(21)34-15-23(30)31/h3-8,13-14,24H,9-12,15H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyNGONRUAWQGTMNC-DEOSSOPVSA-N
MW499.95 g/mol
LogP4.33
Rot. Bonds8

About 2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 118387685) has the molecular formula C25H26ClN3O6 and a molecular weight of 499.95 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID118387685
Molecular FormulaC25H26ClN3O6
Molecular Weight499.95 g/mol
Exact Mass499.15
IUPAC Name2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1cc(C)n(CCOC(=O)ON2CCc3ccccc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)n1
InChIInChI=1S/C25H26ClN3O6/c1-16-13-17(2)28(27-16)11-12-33-25(32)35-29-10-9-18-5-3-4-6-20(18)24(29)21-14-19(26)7-8-22(21)34-15-23(30)31/h3-8,13-14,24H,9-12,15H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyNGONRUAWQGTMNC-DEOSSOPVSA-N
XLogP4.33
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387669
2-[4-chloro-2-[2-[(2-fluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387435
2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387510
2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387628
2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387594
2-[4-chloro-2-[(1S)-6-fluoro-2-[2-(3-fluorophenyl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387358
2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654575
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
2-[4,5-difluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387466
2-[4-chloro-2-[2-[2-[(6-methyl-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387596
2-[4-chloro-2-[2-[(2-chlorophenyl)methoxycarbonyloxy]-5-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387643
2-[4-chloro-2-[2-[3-(2-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387444

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 118387685) is 2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cc1cc(C)n(CCOC(=O)ON2CCc3ccccc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)n1.
What is the InChIKey of 2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is NGONRUAWQGTMNC-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26ClN3O6/c1-16-13-17(2)28(27-16)11-12-33-25(32)35-29-10-9-18-5-3-4-6-20(18)24(29)21-14-19(26)7-8-22(21)34-15-23(30)31/h3-8,13-14,24H,9-12,15H2,1-2H3,(H,30,31)/t24-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 499.95 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 118387685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).