N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide

C36H45Cl2N5O2 — CID 58786477

About N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide (PubChem CID 58786477) has the molecular formula C36H45Cl2N5O2 and a molecular weight of 650.70 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
• PubChem CID: 58786477
• Molecular Formula: C36H45Cl2N5O2
• Molecular Weight: 650.70 g/mol
• Exact Mass: 649.30
• IUPAC Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
• SMILES: CCN(CC)CC(c1ccccc1Cl)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@H]2NCCc3ccccc32)CC1
• InChI: InChI=1S/C36H45Cl2N5O2/c1-3-41(4-2)25-34(30-11-7-8-12-31(30)38)42-19-21-43(22-20-42)36(45)33(23-26-13-15-28(37)16-14-26)40-35(44)24-32-29-10-6-5-9-27(29)17-18-39-32/h5-16,32-34,39H,3-4,17-25H2,1-2H3,(H,40,44)/t32-,33-,34?/m1/s1
• InChIKey: HWYQOUFONYZMHA-DOTKWZJKSA-N
• XLogP: 5.53
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.70
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?

The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide (CID 58786477) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide.

What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?

The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide is CCN(CC)CC(c1ccccc1Cl)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@H]2NCCc3ccccc32)CC1.

What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?

The InChIKey is HWYQOUFONYZMHA-DOTKWZJKSA-N. The full InChI is InChI=1S/C36H45Cl2N5O2/c1-3-41(4-2)25-34(30-11-7-8-12-31(30)38)42-19-21-43(22-20-42)36(45)33(23-26-13-15-28(37)16-14-26)40-35(44)24-32-29-10-6-5-9-27(29)17-18-39-32/h5-16,32-34,39H,3-4,17-25H2,1-2H3,(H,40,44)/t32-,33-,34?/m1/s1.

What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?

N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide has a molecular weight of 650.70 g/mol, XLogP of 5.53, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide is sourced from PubChem (CID 58786477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).