2-benzyl-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-methoxy-1-oxo-3H-isoindole-5-carboxamide

C28H29N3O4 — CID 175177454

About 2-benzyl-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-methoxy-1-oxo-3H-isoindole-5-carboxamide

2-benzyl-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-methoxy-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 175177454) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-benzyl-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-methoxy-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-methoxy-1-oxo-3H-isoindole-5-carboxamide
• PubChem CID: 175177454
• Molecular Formula: C28H29N3O4
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.22
• IUPAC Name: 2-benzyl-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-methoxy-1-oxo-3H-isoindole-5-carboxamide
• SMILES: COc1cc2c(cc1C(=O)NCC(O)[C@@H]1Cc3ccccc3CN1)CN(Cc1ccccc1)C2=O
• InChI: InChI=1S/C28H29N3O4/c1-35-26-13-22-21(17-31(28(22)34)16-18-7-3-2-4-8-18)11-23(26)27(33)30-15-25(32)24-12-19-9-5-6-10-20(19)14-29-24/h2-11,13,24-25,29,32H,12,14-17H2,1H3,(H,30,33)/t24-,25?/m0/s1
• InChIKey: IHFXNWLBDIMCDS-SKCDSABHSA-N
• XLogP: 2.66
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-benzyl-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-methoxy-1-oxo-3H-isoindole-5-carboxamide (CID 175177454) is 2-benzyl-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-methoxy-1-oxo-3H-isoindole-5-carboxamide.

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

The canonical SMILES for 2-benzyl-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-methoxy-1-oxo-3H-isoindole-5-carboxamide is COc1cc2c(cc1C(=O)NCC(O)[C@@H]1Cc3ccccc3CN1)CN(Cc1ccccc1)C2=O.

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

The InChIKey is IHFXNWLBDIMCDS-SKCDSABHSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-35-26-13-22-21(17-31(28(22)34)16-18-7-3-2-4-8-18)11-23(26)27(33)30-15-25(32)24-12-19-9-5-6-10-20(19)14-29-24/h2-11,13,24-25,29,32H,12,14-17H2,1H3,(H,30,33)/t24-,25?/m0/s1.

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

2-benzyl-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-methoxy-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-methoxy-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 175177454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).