N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide

C30H40N4O6S2 — CID 154201030

About N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide

N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide (PubChem CID 154201030) has the molecular formula C30H40N4O6S2 and a molecular weight of 616.81 g/mol. Its IUPAC name is N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide.

Molecular Properties

• Compound Name: N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide
• PubChem CID: 154201030
• Molecular Formula: C30H40N4O6S2
• Molecular Weight: 616.81 g/mol
• Exact Mass: 616.24
• IUPAC Name: N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide
• SMILES: CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NS(=O)(=O)C3CC4CCC(C3)N4)CC2)c2ccccc21
• InChI: InChI=1S/C30H40N4O6S2/c1-41(36,37)34-21-30(26-9-5-6-10-28(26)34)13-15-33(16-14-30)29(35)27(20-40-19-22-7-3-2-4-8-22)32-42(38,39)25-17-23-11-12-24(18-25)31-23/h2-10,23-25,27,31-32H,11-21H2,1H3
• InChIKey: KCJZUOZCKGAEJU-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.81
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide?

The IUPAC name of N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide (CID 154201030) is N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide.

What is the SMILES notation for N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide?

The canonical SMILES for N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide is CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NS(=O)(=O)C3CC4CCC(C3)N4)CC2)c2ccccc21.

What is the InChIKey of N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide?

The InChIKey is KCJZUOZCKGAEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6S2/c1-41(36,37)34-21-30(26-9-5-6-10-28(26)34)13-15-33(16-14-30)29(35)27(20-40-19-22-7-3-2-4-8-22)32-42(38,39)25-17-23-11-12-24(18-25)31-23/h2-10,23-25,27,31-32H,11-21H2,1H3.

What are the key properties of N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide?

N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide has a molecular weight of 616.81 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide is sourced from PubChem (CID 154201030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).