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

C31H42N4O5S2 — CID 149450786

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

8-methyl-N-[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide (PubChem CID 149450786) has the molecular formula C31H42N4O5S2 and a molecular weight of 614.83 g/mol. Its IUPAC name is 8-methyl-N-[(2R)-1-(1-methylsulfinylspiro[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: 8-methyl-N-[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide
• PubChem CID: 149450786
• Molecular Formula: C31H42N4O5S2
• Molecular Weight: 614.83 g/mol
• Exact Mass: 614.26
• IUPAC Name: 8-methyl-N-[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide
• SMILES: CN1C2CCC1CC(S(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC3(CC1)CN(S(C)=O)c1ccccc13)C2
• InChI: InChI=1S/C31H42N4O5S2/c1-33-24-12-13-25(33)19-26(18-24)42(38,39)32-28(21-40-20-23-8-4-3-5-9-23)30(36)34-16-14-31(15-17-34)22-35(41(2)37)29-11-7-6-10-27(29)31/h3-11,24-26,28,32H,12-22H2,1-2H3/t24?,25?,26?,28-,41?/m1/s1
• InChIKey: YXPDPMKEFDUATA-SAOLVFDVSA-N
• XLogP: 2.79
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.83
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-methyl-N-[(2R)-1-(1-methylsulfinylspiro[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 8-methyl-N-[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide (CID 149450786) is 8-methyl-N-[(2R)-1-(1-methylsulfinylspiro[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 8-methyl-N-[(2R)-1-(1-methylsulfinylspiro[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 8-methyl-N-[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide is CN1C2CCC1CC(S(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC3(CC1)CN(S(C)=O)c1ccccc13)C2.

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

The InChIKey is YXPDPMKEFDUATA-SAOLVFDVSA-N. The full InChI is InChI=1S/C31H42N4O5S2/c1-33-24-12-13-25(33)19-26(18-24)42(38,39)32-28(21-40-20-23-8-4-3-5-9-23)30(36)34-16-14-31(15-17-34)22-35(41(2)37)29-11-7-6-10-27(29)31/h3-11,24-26,28,32H,12-22H2,1-2H3/t24?,25?,26?,28-,41?/m1/s1.

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

8-methyl-N-[(2R)-1-(1-methylsulfinylspiro[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 614.83 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-N-[(2R)-1-(1-methylsulfinylspiro[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 149450786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).