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

C27H36ClN3O4 — CID 175172775

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

2-(2,2-dimethylpropyl)-6-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3H-isoindole-5-carboxamide;hydrochloride (PubChem CID 175172775) has the molecular formula C27H36ClN3O4 and a molecular weight of 502.06 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-6-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3H-isoindole-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-(2,2-dimethylpropyl)-6-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3H-isoindole-5-carboxamide;hydrochloride
• PubChem CID: 175172775
• Molecular Formula: C27H36ClN3O4
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.24
• IUPAC Name: 2-(2,2-dimethylpropyl)-6-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3H-isoindole-5-carboxamide;hydrochloride
• SMILES: CCOc1cc2c(cc1C(=O)NCC(O)[C@@H]1Cc3ccccc3CN1)CN(CC(C)(C)C)C2=O.Cl
• InChI: InChI=1S/C27H35N3O4.ClH/c1-5-34-24-12-20-19(15-30(26(20)33)16-27(2,3)4)10-21(24)25(32)29-14-23(31)22-11-17-8-6-7-9-18(17)13-28-22;/h6-10,12,22-23,28,31H,5,11,13-16H2,1-4H3,(H,29,32);1H/t22-,23?;/m0./s1
• InChIKey: OJTUQVDXOZPGJP-OSMMWLIYSA-N
• XLogP: 3.31
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-6-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3H-isoindole-5-carboxamide;hydrochloride?

The IUPAC name of 2-(2,2-dimethylpropyl)-6-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3H-isoindole-5-carboxamide;hydrochloride (CID 175172775) is 2-(2,2-dimethylpropyl)-6-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3H-isoindole-5-carboxamide;hydrochloride.

What is the SMILES notation for 2-(2,2-dimethylpropyl)-6-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3H-isoindole-5-carboxamide;hydrochloride?

The canonical SMILES for 2-(2,2-dimethylpropyl)-6-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3H-isoindole-5-carboxamide;hydrochloride is CCOc1cc2c(cc1C(=O)NCC(O)[C@@H]1Cc3ccccc3CN1)CN(CC(C)(C)C)C2=O.Cl.

What is the InChIKey of 2-(2,2-dimethylpropyl)-6-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3H-isoindole-5-carboxamide;hydrochloride?

The InChIKey is OJTUQVDXOZPGJP-OSMMWLIYSA-N. The full InChI is InChI=1S/C27H35N3O4.ClH/c1-5-34-24-12-20-19(15-30(26(20)33)16-27(2,3)4)10-21(24)25(32)29-14-23(31)22-11-17-8-6-7-9-18(17)13-28-22;/h6-10,12,22-23,28,31H,5,11,13-16H2,1-4H3,(H,29,32);1H/t22-,23?;/m0./s1.

What are the key properties of 2-(2,2-dimethylpropyl)-6-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3H-isoindole-5-carboxamide;hydrochloride?

2-(2,2-dimethylpropyl)-6-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3H-isoindole-5-carboxamide;hydrochloride has a molecular weight of 502.06 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylpropyl)-6-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3H-isoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 175172775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).