2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C22H27NO7S — CID 92711506

IUPAC2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCCOc1cc2c(cc1OCC)[C@@H](CC(=O)O)N(S(=O)(=O)c1ccc(OC)cc1)CC2
InChIInChI=1S/C22H27NO7S/c1-4-29-20-12-15-10-11-23(31(26,27)17-8-6-16(28-3)7-9-17)19(14-22(24)25)18(15)13-21(20)30-5-2/h6-9,12-13,19H,4-5,10-11,14H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyCMTCCZMTTASNQE-LJQANCHMSA-N
MW449.53 g/mol
LogP3.26
Rot. Bonds9

About 2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 92711506) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID92711506
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Name2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCCOc1cc2c(cc1OCC)[C@@H](CC(=O)O)N(S(=O)(=O)c1ccc(OC)cc1)CC2
InChIInChI=1S/C22H27NO7S/c1-4-29-20-12-15-10-11-23(31(26,27)17-8-6-16(28-3)7-9-17)19(14-22(24)25)18(15)13-21(20)30-5-2/h6-9,12-13,19H,4-5,10-11,14H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyCMTCCZMTTASNQE-LJQANCHMSA-N
XLogP3.26
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid with MolForge

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Related Compounds

methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705030
2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46274581
methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220387
2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347694
methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705043
methyl 2-[(1S)-6,7-diethoxy-2-(4-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92716011
methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705038
2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45472822
methyl 2-[2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999413
6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3726602
methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274604
2-[2-(4-ethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45435265

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 92711506) is 2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is CCOc1cc2c(cc1OCC)[C@@H](CC(=O)O)N(S(=O)(=O)c1ccc(OC)cc1)CC2.
What is the InChIKey of 2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is CMTCCZMTTASNQE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-4-29-20-12-15-10-11-23(31(26,27)17-8-6-16(28-3)7-9-17)19(14-22(24)25)18(15)13-21(20)30-5-2/h6-9,12-13,19H,4-5,10-11,14H2,1-3H3,(H,24,25)/t19-/m1/s1.
What are the key properties of 2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 449.53 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 92711506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).