N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-fluoropropan-2-ylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide

C30H45FN6O4S — CID 118550001

About N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-fluoropropan-2-ylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide

N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-fluoropropan-2-ylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide (PubChem CID 118550001) has the molecular formula C30H45FN6O4S and a molecular weight of 604.79 g/mol. Its IUPAC name is N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-fluoropropan-2-ylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-fluoropropan-2-ylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide
• PubChem CID: 118550001
• Molecular Formula: C30H45FN6O4S
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.32
• IUPAC Name: N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-fluoropropan-2-ylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide
• SMILES: CC(CF)N[C@H](CNC(=O)COc1cccc(N2CCN(C)CC2)c1S(=O)(=O)N(C)C)CN1CCc2ccccc2C1
• InChI: InChI=1S/C30H45FN6O4S/c1-23(18-31)33-26(21-36-13-12-24-8-5-6-9-25(24)20-36)19-32-29(38)22-41-28-11-7-10-27(30(28)42(39,40)34(2)3)37-16-14-35(4)15-17-37/h5-11,23,26,33H,12-22H2,1-4H3,(H,32,38)/t23?,26-/m1/s1
• InChIKey: KBIUSGAWVSDIQQ-ANWICMFUSA-N
• XLogP: 1.56
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-fluoropropan-2-ylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide?

The IUPAC name of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-fluoropropan-2-ylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide (CID 118550001) is N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-fluoropropan-2-ylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide.

What is the SMILES notation for N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-fluoropropan-2-ylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide?

The canonical SMILES for N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-fluoropropan-2-ylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide is CC(CF)N[C@H](CNC(=O)COc1cccc(N2CCN(C)CC2)c1S(=O)(=O)N(C)C)CN1CCc2ccccc2C1.

What is the InChIKey of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-fluoropropan-2-ylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide?

The InChIKey is KBIUSGAWVSDIQQ-ANWICMFUSA-N. The full InChI is InChI=1S/C30H45FN6O4S/c1-23(18-31)33-26(21-36-13-12-24-8-5-6-9-25(24)20-36)19-32-29(38)22-41-28-11-7-10-27(30(28)42(39,40)34(2)3)37-16-14-35(4)15-17-37/h5-11,23,26,33H,12-22H2,1-4H3,(H,32,38)/t23?,26-/m1/s1.

What are the key properties of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-fluoropropan-2-ylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide?

N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-fluoropropan-2-ylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide has a molecular weight of 604.79 g/mol, XLogP of 1.56, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-fluoropropan-2-ylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide is sourced from PubChem (CID 118550001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).