N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide

C29H42N4O5S — CID 118547142

About N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide

N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide (PubChem CID 118547142) has the molecular formula C29H42N4O5S and a molecular weight of 558.75 g/mol. Its IUPAC name is N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide
• PubChem CID: 118547142
• Molecular Formula: C29H42N4O5S
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.29
• IUPAC Name: N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide
• SMILES: CC(C)N1CCCC(c2c(NS(C)(=O)=O)cccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1
• InChI: InChI=1S/C29H42N4O5S/c1-21(2)33-14-7-10-24(18-33)29-26(31-39(3,36)37)11-6-12-27(29)38-20-28(35)30-16-25(34)19-32-15-13-22-8-4-5-9-23(22)17-32/h4-6,8-9,11-12,21,24-25,31,34H,7,10,13-20H2,1-3H3,(H,30,35)/t24?,25-/m1/s1
• InChIKey: LICVNXSJAOZIEF-WUBHUQEYSA-N
• XLogP: 2.56
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide?

The IUPAC name of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide (CID 118547142) is N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide.

What is the SMILES notation for N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide?

The canonical SMILES for N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide is CC(C)N1CCCC(c2c(NS(C)(=O)=O)cccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1.

What is the InChIKey of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide?

The InChIKey is LICVNXSJAOZIEF-WUBHUQEYSA-N. The full InChI is InChI=1S/C29H42N4O5S/c1-21(2)33-14-7-10-24(18-33)29-26(31-39(3,36)37)11-6-12-27(29)38-20-28(35)30-16-25(34)19-32-15-13-22-8-4-5-9-23(22)17-32/h4-6,8-9,11-12,21,24-25,31,34H,7,10,13-20H2,1-3H3,(H,30,35)/t24?,25-/m1/s1.

What are the key properties of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide?

N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide has a molecular weight of 558.75 g/mol, XLogP of 2.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide is sourced from PubChem (CID 118547142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).