N-[1-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C34H37ClN4O3 — CID 22083317

About N-[1-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-[1-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 22083317) has the molecular formula C34H37ClN4O3 and a molecular weight of 585.15 g/mol. Its IUPAC name is N-[1-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 22083317
• Molecular Formula: C34H37ClN4O3
• Molecular Weight: 585.15 g/mol
• Exact Mass: 584.26
• IUPAC Name: N-[1-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: CC(=O)NC1CC2(CCN(C(=O)C(Cc3ccc(Cl)cc3)NC(=O)C3Cc4ccccc4CN3)CC2)c2ccccc21
• InChI: InChI=1S/C34H37ClN4O3/c1-22(40)37-31-20-34(28-9-5-4-8-27(28)31)14-16-39(17-15-34)33(42)30(18-23-10-12-26(35)13-11-23)38-32(41)29-19-24-6-2-3-7-25(24)21-36-29/h2-13,29-31,36H,14-21H2,1H3,(H,37,40)(H,38,41)
• InChIKey: BAINQJWLRLVVRM-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.15
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of N-[1-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 22083317) is N-[1-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for N-[1-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for N-[1-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(=O)NC1CC2(CCN(C(=O)C(Cc3ccc(Cl)cc3)NC(=O)C3Cc4ccccc4CN3)CC2)c2ccccc21.

What is the InChIKey of N-[1-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is BAINQJWLRLVVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O3/c1-22(40)37-31-20-34(28-9-5-4-8-27(28)31)14-16-39(17-15-34)33(42)30(18-23-10-12-26(35)13-11-23)38-32(41)29-19-24-6-2-3-7-25(24)21-36-29/h2-13,29-31,36H,14-21H2,1H3,(H,37,40)(H,38,41).

What are the key properties of N-[1-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

N-[1-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 585.15 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 22083317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).