2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide

C34H49N3O4S — CID 10393719

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)CC1CN3CCC1CC3)C2
InChIInChI=1S/C34H49N3O4S/c1-31(2)28-8-12-33(31,34(39,22-28)13-16-35-30(38)21-27-23-36-17-9-25(27)10-18-36)24-42(40,41)37-19-14-32(15-20-37)11-7-26-5-3-4-6-29(26)32/h3-7,11,25,27-28,39H,8-10,12-24H2,1-2H3,(H,35,38)/t27?,28-,33+,34-/m1/s1
InChIKeyXMJCFEKRSSAQAP-LSRUWUBZSA-N
MW595.85 g/mol
LogP4.17
Rot. Bonds8

About 2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide

2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide (PubChem CID 10393719) has the molecular formula C34H49N3O4S and a molecular weight of 595.85 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
PubChem CID10393719
Molecular FormulaC34H49N3O4S
Molecular Weight595.85 g/mol
Exact Mass595.34
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)CC1CN3CCC1CC3)C2
InChIInChI=1S/C34H49N3O4S/c1-31(2)28-8-12-33(31,34(39,22-28)13-16-35-30(38)21-27-23-36-17-9-25(27)10-18-36)24-42(40,41)37-19-14-32(15-20-37)11-7-26-5-3-4-6-29(26)32/h3-7,11,25,27-28,39H,8-10,12-24H2,1-2H3,(H,35,38)/t27?,28-,33+,34-/m1/s1
InChIKeyXMJCFEKRSSAQAP-LSRUWUBZSA-N
XLogP4.17
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.85
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide (CID 10393719) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)CC1CN3CCC1CC3)C2.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide?
The InChIKey is XMJCFEKRSSAQAP-LSRUWUBZSA-N. The full InChI is InChI=1S/C34H49N3O4S/c1-31(2)28-8-12-33(31,34(39,22-28)13-16-35-30(38)21-27-23-36-17-9-25(27)10-18-36)24-42(40,41)37-19-14-32(15-20-37)11-7-26-5-3-4-6-29(26)32/h3-7,11,25,27-28,39H,8-10,12-24H2,1-2H3,(H,35,38)/t27?,28-,33+,34-/m1/s1.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide?
2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide has a molecular weight of 595.85 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide is sourced from PubChem (CID 10393719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).