6-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride

C28H36ClN3O5 — CID 175177266

IUPAC6-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride
SMILESCCOc1cc2c(cc1C(=O)NC[C@@H](O)[C@@H]1Cc3ccccc3CN1)CN(CC1CCOCC1)C2=O.Cl
InChIInChI=1S/C28H35N3O5.ClH/c1-2-36-26-13-22-21(17-31(28(22)34)16-18-7-9-35-10-8-18)11-23(26)27(33)30-15-25(32)24-12-19-5-3-4-6-20(19)14-29-24;/h3-6,11,13,18,24-25,29,32H,2,7-10,12,14-17H2,1H3,(H,30,33);1H/t24-,25+;/m0./s1
InChIKeyBWZOXUISTZJCDO-CLSOAGJSSA-N
MW530.07 g/mol
LogP2.69
Rot. Bonds8

About 6-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride

6-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride (PubChem CID 175177266) has the molecular formula C28H36ClN3O5 and a molecular weight of 530.07 g/mol. Its IUPAC name is 6-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride
PubChem CID175177266
Molecular FormulaC28H36ClN3O5
Molecular Weight530.07 g/mol
Exact Mass529.23
IUPAC Name6-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride
SMILESCCOc1cc2c(cc1C(=O)NC[C@@H](O)[C@@H]1Cc3ccccc3CN1)CN(CC1CCOCC1)C2=O.Cl
InChIInChI=1S/C28H35N3O5.ClH/c1-2-36-26-13-22-21(17-31(28(22)34)16-18-7-9-35-10-8-18)11-23(26)27(33)30-15-25(32)24-12-19-5-3-4-6-20(19)14-29-24;/h3-6,11,13,18,24-25,29,32H,2,7-10,12,14-17H2,1H3,(H,30,33);1H/t24-,25+;/m0./s1
InChIKeyBWZOXUISTZJCDO-CLSOAGJSSA-N
XLogP2.69
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.07
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride with MolForge

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Related Compounds

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N7-((2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-N5-((R)-1-phenylethyl)chroman-5,7-dicarboxamide
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N5-((2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-N7-((R)-1-phenylethyl)chroman-5,7-dicarboxamide
CID 44570302
6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one
CID 90335172
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-5-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 118918322
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide
CID 118940355
6,7-Dimethyl-2-[3-(morpholin-4-yl)propyl]-1-(4-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 5013601
1-(4-Ethoxyphenyl)-6,7-dimethyl-2-[3-(morpholin-4-yl)propyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 5082656
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CID 15991366
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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride?
The IUPAC name of 6-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride (CID 175177266) is 6-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride.
What is the SMILES notation for 6-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride?
The canonical SMILES for 6-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride is CCOc1cc2c(cc1C(=O)NC[C@@H](O)[C@@H]1Cc3ccccc3CN1)CN(CC1CCOCC1)C2=O.Cl.
What is the InChIKey of 6-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride?
The InChIKey is BWZOXUISTZJCDO-CLSOAGJSSA-N. The full InChI is InChI=1S/C28H35N3O5.ClH/c1-2-36-26-13-22-21(17-31(28(22)34)16-18-7-9-35-10-8-18)11-23(26)27(33)30-15-25(32)24-12-19-5-3-4-6-20(19)14-29-24;/h3-6,11,13,18,24-25,29,32H,2,7-10,12,14-17H2,1H3,(H,30,33);1H/t24-,25+;/m0./s1.
What are the key properties of 6-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride?
6-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride has a molecular weight of 530.07 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 175177266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).