2-benzyl-7-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxamide;hydrochloride

C30H34ClN3O4 — CID 175172808

IUPAC2-benzyl-7-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxamide;hydrochloride
SMILESCCOc1cc2c(cc1C(=O)NC[C@@H](O)[C@@H]1Cc3ccccc3CN1)CCN(Cc1ccccc1)C2=O.Cl
InChIInChI=1S/C30H33N3O4.ClH/c1-2-37-28-16-24-22(12-13-33(30(24)36)19-20-8-4-3-5-9-20)14-25(28)29(35)32-18-27(34)26-15-21-10-6-7-11-23(21)17-31-26;/h3-11,14,16,26-27,31,34H,2,12-13,15,17-19H2,1H3,(H,32,35);1H/t26-,27+;/m0./s1
InChIKeyWLPLBVIJPYQBAK-MFHXMFJOSA-N
MW536.07 g/mol
LogP3.51
Rot. Bonds8

About 2-benzyl-7-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxamide;hydrochloride

2-benzyl-7-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxamide;hydrochloride (PubChem CID 175172808) has the molecular formula C30H34ClN3O4 and a molecular weight of 536.07 g/mol. Its IUPAC name is 2-benzyl-7-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-benzyl-7-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxamide;hydrochloride
PubChem CID175172808
Molecular FormulaC30H34ClN3O4
Molecular Weight536.07 g/mol
Exact Mass535.22
IUPAC Name2-benzyl-7-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxamide;hydrochloride
SMILESCCOc1cc2c(cc1C(=O)NC[C@@H](O)[C@@H]1Cc3ccccc3CN1)CCN(Cc1ccccc1)C2=O.Cl
InChIInChI=1S/C30H33N3O4.ClH/c1-2-37-28-16-24-22(12-13-33(30(24)36)19-20-8-4-3-5-9-20)14-25(28)29(35)32-18-27(34)26-15-21-10-6-7-11-23(21)17-31-26;/h3-11,14,16,26-27,31,34H,2,12-13,15,17-19H2,1H3,(H,32,35);1H/t26-,27+;/m0./s1
InChIKeyWLPLBVIJPYQBAK-MFHXMFJOSA-N
XLogP3.51
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

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

Analyze 2-benzyl-7-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxamide;hydrochloride?
The IUPAC name of 2-benzyl-7-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxamide;hydrochloride (CID 175172808) is 2-benzyl-7-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxamide;hydrochloride.
What is the SMILES notation for 2-benzyl-7-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxamide;hydrochloride?
The canonical SMILES for 2-benzyl-7-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxamide;hydrochloride is CCOc1cc2c(cc1C(=O)NC[C@@H](O)[C@@H]1Cc3ccccc3CN1)CCN(Cc1ccccc1)C2=O.Cl.
What is the InChIKey of 2-benzyl-7-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxamide;hydrochloride?
The InChIKey is WLPLBVIJPYQBAK-MFHXMFJOSA-N. The full InChI is InChI=1S/C30H33N3O4.ClH/c1-2-37-28-16-24-22(12-13-33(30(24)36)19-20-8-4-3-5-9-20)14-25(28)29(35)32-18-27(34)26-15-21-10-6-7-11-23(21)17-31-26;/h3-11,14,16,26-27,31,34H,2,12-13,15,17-19H2,1H3,(H,32,35);1H/t26-,27+;/m0./s1.
What are the key properties of 2-benzyl-7-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxamide;hydrochloride?
2-benzyl-7-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxamide;hydrochloride has a molecular weight of 536.07 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxamide;hydrochloride is sourced from PubChem (CID 175172808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).