N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide

C35H47ClN4O4 — CID 22949106

About N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide

N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide (PubChem CID 22949106) has the molecular formula C35H47ClN4O4 and a molecular weight of 623.24 g/mol. Its IUPAC name is N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide
• PubChem CID: 22949106
• Molecular Formula: C35H47ClN4O4
• Molecular Weight: 623.24 g/mol
• Exact Mass: 622.33
• IUPAC Name: N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide
• SMILES: CC(C)(C)NC(=O)C1(C2CCOCC2)CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CC2NCCc3ccccc32)CC1
• InChI: InChI=1S/C35H47ClN4O4/c1-34(2,3)39-33(43)35(26-13-20-44-21-14-26)15-18-40(19-16-35)32(42)30(22-24-8-10-27(36)11-9-24)38-31(41)23-29-28-7-5-4-6-25(28)12-17-37-29/h4-11,26,29-30,37H,12-23H2,1-3H3,(H,38,41)(H,39,43)
• InChIKey: KFONNWXHVXVZHV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.24
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide?

The IUPAC name of N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide (CID 22949106) is N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide.

What is the SMILES notation for N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide?

The canonical SMILES for N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide is CC(C)(C)NC(=O)C1(C2CCOCC2)CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CC2NCCc3ccccc32)CC1.

What is the InChIKey of N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide?

The InChIKey is KFONNWXHVXVZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47ClN4O4/c1-34(2,3)39-33(43)35(26-13-20-44-21-14-26)15-18-40(19-16-35)32(42)30(22-24-8-10-27(36)11-9-24)38-31(41)23-29-28-7-5-4-6-25(28)12-17-37-29/h4-11,26,29-30,37H,12-23H2,1-3H3,(H,38,41)(H,39,43).

What are the key properties of N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide?

N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide has a molecular weight of 623.24 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 22949106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).