N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide

C31H42ClN5O2 — CID 68562235

About N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide (PubChem CID 68562235) has the molecular formula C31H42ClN5O2 and a molecular weight of 552.16 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
• PubChem CID: 68562235
• Molecular Formula: C31H42ClN5O2
• Molecular Weight: 552.16 g/mol
• Exact Mass: 551.30
• IUPAC Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
• SMILES: CN1CCC(NC2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C[C@@H]3NCCc4ccccc43)CC2)CC1
• InChI: InChI=1S/C31H42ClN5O2/c1-36-16-11-25(12-17-36)34-26-13-18-37(19-14-26)31(39)29(20-22-6-8-24(32)9-7-22)35-30(38)21-28-27-5-3-2-4-23(27)10-15-33-28/h2-9,25-26,28-29,33-34H,10-21H2,1H3,(H,35,38)/t28-,29+/m0/s1
• InChIKey: XJJHIFVDPNVLBA-URLMMPGGSA-N
• XLogP: 3.32
• TPSA: 76.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.16
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?

The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide (CID 68562235) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide.

What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?

The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide is CN1CCC(NC2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C[C@@H]3NCCc4ccccc43)CC2)CC1.

What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?

The InChIKey is XJJHIFVDPNVLBA-URLMMPGGSA-N. The full InChI is InChI=1S/C31H42ClN5O2/c1-36-16-11-25(12-17-36)34-26-13-18-37(19-14-26)31(39)29(20-22-6-8-24(32)9-7-22)35-30(38)21-28-27-5-3-2-4-23(27)10-15-33-28/h2-9,25-26,28-29,33-34H,10-21H2,1H3,(H,35,38)/t28-,29+/m0/s1.

What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?

N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide has a molecular weight of 552.16 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 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-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide is sourced from PubChem (CID 68562235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).