(1R)-1'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide

C31H40FN3O5S — CID 146899679

About (1R)-1'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide

(1R)-1'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide (PubChem CID 146899679) has the molecular formula C31H40FN3O5S and a molecular weight of 585.74 g/mol. Its IUPAC name is (1R)-1'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide.

Molecular Properties

• Compound Name: (1R)-1'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide
• PubChem CID: 146899679
• Molecular Formula: C31H40FN3O5S
• Molecular Weight: 585.74 g/mol
• Exact Mass: 585.27
• IUPAC Name: (1R)-1'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide
• SMILES: COC1CCC2C(C1)CC1C2C2(CCN(S(=O)(=O)c3ccccc3)CC2)CN(C(=O)Nc2ccc(F)cc2)[C@H]1CO
• InChI: InChI=1S/C31H40FN3O5S/c1-40-24-11-12-26-21(17-24)18-27-28(19-36)35(30(37)33-23-9-7-22(32)8-10-23)20-31(29(26)27)13-15-34(16-14-31)41(38,39)25-5-3-2-4-6-25/h2-10,21,24,26-29,36H,11-20H2,1H3,(H,33,37)/t21?,24?,26?,27?,28-,29?/m0/s1
• InChIKey: HCNRLUUGYWHBRV-VVOPJROQSA-N
• XLogP: 4.57
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.74
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R)-1'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide?

The IUPAC name of (1R)-1'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide (CID 146899679) is (1R)-1'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide.

What is the SMILES notation for (1R)-1'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide?

The canonical SMILES for (1R)-1'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide is COC1CCC2C(C1)CC1C2C2(CCN(S(=O)(=O)c3ccccc3)CC2)CN(C(=O)Nc2ccc(F)cc2)[C@H]1CO.

What is the InChIKey of (1R)-1'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide?

The InChIKey is HCNRLUUGYWHBRV-VVOPJROQSA-N. The full InChI is InChI=1S/C31H40FN3O5S/c1-40-24-11-12-26-21(17-24)18-27-28(19-36)35(30(37)33-23-9-7-22(32)8-10-23)20-31(29(26)27)13-15-34(16-14-31)41(38,39)25-5-3-2-4-6-25/h2-10,21,24,26-29,36H,11-20H2,1H3,(H,33,37)/t21?,24?,26?,27?,28-,29?/m0/s1.

What are the key properties of (1R)-1'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide?

(1R)-1'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide has a molecular weight of 585.74 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 146899679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).