3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid

C26H32N2O7 — CID 130406729

IUPAC3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1C(=O)NCC(O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H32N2O7/c1-5-34-22-13-17(24(31)32)10-11-19(22)23(30)27-14-21(29)20-12-16-8-6-7-9-18(16)15-28(20)25(33)35-26(2,3)4/h6-11,13,20-21,29H,5,12,14-15H2,1-4H3,(H,27,30)(H,31,32)
InChIKeyFBDWYFIHJHDXHW-UHFFFAOYSA-N
MW484.55 g/mol
LogP3.24
Rot. Bonds7

About 3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid

3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid (PubChem CID 130406729) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is 3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid
PubChem CID130406729
Molecular FormulaC26H32N2O7
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Name3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1C(=O)NCC(O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H32N2O7/c1-5-34-22-13-17(24(31)32)10-11-19(22)23(30)27-14-21(29)20-12-16-8-6-7-9-18(16)15-28(20)25(33)35-26(2,3)4/h6-11,13,20-21,29H,5,12,14-15H2,1-4H3,(H,27,30)(H,31,32)
InChIKeyFBDWYFIHJHDXHW-UHFFFAOYSA-N
XLogP3.24
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155130964
tert-butyl (3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 174099511
tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167362620
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide
CID 118929277
tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167362507
2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 130429482
1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid
CID 156734254
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(morpholine-4-carbonyl)benzamide
CID 118929074
tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169016219
2,3-dihydro-1H-inden-2-yl N-[(2R)-3-[[2-ethoxy-4-(7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzoyl]amino]-2-hydroxypropyl]carbamate
CID 145365316
(3S)-3-[2-[[4-bromo-2-(2-hydroxyethoxy)benzoyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 174055892
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 118918169

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid?
The IUPAC name of 3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid (CID 130406729) is 3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid is CCOc1cc(C(=O)O)ccc1C(=O)NCC(O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid?
The InChIKey is FBDWYFIHJHDXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O7/c1-5-34-22-13-17(24(31)32)10-11-19(22)23(30)27-14-21(29)20-12-16-8-6-7-9-18(16)15-28(20)25(33)35-26(2,3)4/h6-11,13,20-21,29H,5,12,14-15H2,1-4H3,(H,27,30)(H,31,32).
What are the key properties of 3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid?
3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid has a molecular weight of 484.55 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 130406729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).