N-[(2R)-1-(4-acetamido-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide

C33H43ClN4O3 — CID 142031665

About N-[(2R)-1-(4-acetamido-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide

N-[(2R)-1-(4-acetamido-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide (PubChem CID 142031665) has the molecular formula C33H43ClN4O3 and a molecular weight of 579.19 g/mol. Its IUPAC name is N-[(2R)-1-(4-acetamido-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(4-acetamido-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
• PubChem CID: 142031665
• Molecular Formula: C33H43ClN4O3
• Molecular Weight: 579.19 g/mol
• Exact Mass: 578.30
• IUPAC Name: N-[(2R)-1-(4-acetamido-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
• SMILES: CC(=O)NC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCCc3ccccc32)CC1
• InChI: InChI=1S/C33H43ClN4O3/c1-23(39)37-33(26-8-3-2-4-9-26)16-19-38(20-17-33)32(41)30(21-24-11-13-27(34)14-12-24)36-31(40)22-29-28-10-6-5-7-25(28)15-18-35-29/h5-7,10-14,26,29-30,35H,2-4,8-9,15-22H2,1H3,(H,36,40)(H,37,39)/t29?,30-/m1/s1
• InChIKey: CSWDRTKFZAFQGT-BDCODIICSA-N
• XLogP: 4.72
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.19
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-(4-acetamido-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide (CID 142031665) is N-[(2R)-1-(4-acetamido-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide.

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

The canonical SMILES for N-[(2R)-1-(4-acetamido-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide is CC(=O)NC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCCc3ccccc32)CC1.

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

The InChIKey is CSWDRTKFZAFQGT-BDCODIICSA-N. The full InChI is InChI=1S/C33H43ClN4O3/c1-23(39)37-33(26-8-3-2-4-9-26)16-19-38(20-17-33)32(41)30(21-24-11-13-27(34)14-12-24)36-31(40)22-29-28-10-6-5-7-25(28)15-18-35-29/h5-7,10-14,26,29-30,35H,2-4,8-9,15-22H2,1H3,(H,36,40)(H,37,39)/t29?,30-/m1/s1.

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

N-[(2R)-1-(4-acetamido-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide has a molecular weight of 579.19 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(4-acetamido-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide is sourced from PubChem (CID 142031665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).