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

C30H34ClN3O4 — CID 175170403

IUPAC6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(2-phenylethyl)-3H-isoindole-5-carboxamide;hydrochloride
SMILESCCOc1cc2c(cc1C(=O)NCC(O)C1Cc3ccccc3CN1)CN(CCc1ccccc1)C2=O.Cl
InChIInChI=1S/C30H33N3O4.ClH/c1-2-37-28-16-24-23(19-33(30(24)36)13-12-20-8-4-3-5-9-20)14-25(28)29(35)32-18-27(34)26-15-21-10-6-7-11-22(21)17-31-26;/h3-11,14,16,26-27,31,34H,2,12-13,15,17-19H2,1H3,(H,32,35);1H
InChIKeyGOLWROVBOAKTHA-UHFFFAOYSA-N
MW536.07 g/mol
LogP3.51
Rot. Bonds9

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

6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(2-phenylethyl)-3H-isoindole-5-carboxamide;hydrochloride (PubChem CID 175170403) has the molecular formula C30H34ClN3O4 and a molecular weight of 536.07 g/mol. Its IUPAC name is 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(2-phenylethyl)-3H-isoindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(2-phenylethyl)-3H-isoindole-5-carboxamide;hydrochloride
PubChem CID175170403
Molecular FormulaC30H34ClN3O4
Molecular Weight536.07 g/mol
Exact Mass535.22
IUPAC Name6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(2-phenylethyl)-3H-isoindole-5-carboxamide;hydrochloride
SMILESCCOc1cc2c(cc1C(=O)NCC(O)C1Cc3ccccc3CN1)CN(CCc1ccccc1)C2=O.Cl
InChIInChI=1S/C30H33N3O4.ClH/c1-2-37-28-16-24-23(19-33(30(24)36)13-12-20-8-4-3-5-9-20)14-25(28)29(35)32-18-27(34)26-15-21-10-6-7-11-22(21)17-31-26;/h3-11,14,16,26-27,31,34H,2,12-13,15,17-19H2,1H3,(H,32,35);1H
InChIKeyGOLWROVBOAKTHA-UHFFFAOYSA-N
XLogP3.51
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.07
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(2-phenylethyl)-3H-isoindole-5-carboxamide;hydrochloride?
The IUPAC name of 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(2-phenylethyl)-3H-isoindole-5-carboxamide;hydrochloride (CID 175170403) is 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(2-phenylethyl)-3H-isoindole-5-carboxamide;hydrochloride.
What is the SMILES notation for 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(2-phenylethyl)-3H-isoindole-5-carboxamide;hydrochloride?
The canonical SMILES for 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(2-phenylethyl)-3H-isoindole-5-carboxamide;hydrochloride is CCOc1cc2c(cc1C(=O)NCC(O)C1Cc3ccccc3CN1)CN(CCc1ccccc1)C2=O.Cl.
What is the InChIKey of 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(2-phenylethyl)-3H-isoindole-5-carboxamide;hydrochloride?
The InChIKey is GOLWROVBOAKTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4.ClH/c1-2-37-28-16-24-23(19-33(30(24)36)13-12-20-8-4-3-5-9-20)14-25(28)29(35)32-18-27(34)26-15-21-10-6-7-11-22(21)17-31-26;/h3-11,14,16,26-27,31,34H,2,12-13,15,17-19H2,1H3,(H,32,35);1H.
What are the key properties of 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(2-phenylethyl)-3H-isoindole-5-carboxamide;hydrochloride?
6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(2-phenylethyl)-3H-isoindole-5-carboxamide;hydrochloride has a molecular weight of 536.07 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(2-phenylethyl)-3H-isoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 175170403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).