N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide

C32H46N4O5S2 — CID 11764606

IUPACN-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide
SMILESCn1cnc(CC(=O)N(CCS(C)(=O)=O)[C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)c1
InChIInChI=1S/C32H46N4O5S2/c1-30(2)25-10-12-32(30,28(19-25)36(17-18-42(4,38)39)29(37)20-26-21-34(3)23-33-26)22-43(40,41)35-15-13-31(14-16-35)11-9-24-7-5-6-8-27(24)31/h5-8,21,23,25,28H,9-20,22H2,1-4H3/t25-,28+,32-/m1/s1
InChIKeyOYANVNWDSTVDBN-DUIWDDNPSA-N
MW630.88 g/mol
LogP3.34
Rot. Bonds9

About N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide

N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide (PubChem CID 11764606) has the molecular formula C32H46N4O5S2 and a molecular weight of 630.88 g/mol. Its IUPAC name is N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide.

Molecular Properties

Compound NameN-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide
PubChem CID11764606
Molecular FormulaC32H46N4O5S2
Molecular Weight630.88 g/mol
Exact Mass630.29
IUPAC NameN-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide
SMILESCn1cnc(CC(=O)N(CCS(C)(=O)=O)[C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)c1
InChIInChI=1S/C32H46N4O5S2/c1-30(2)25-10-12-32(30,28(19-25)36(17-18-42(4,38)39)29(37)20-26-21-34(3)23-33-26)22-43(40,41)35-15-13-31(14-16-35)11-9-24-7-5-6-8-27(24)31/h5-8,21,23,25,28H,9-20,22H2,1-4H3/t25-,28+,32-/m1/s1
InChIKeyOYANVNWDSTVDBN-DUIWDDNPSA-N
XLogP3.34
TPSA109.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.88
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide?
The IUPAC name of N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide (CID 11764606) is N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide.
What is the SMILES notation for N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide?
The canonical SMILES for N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide is Cn1cnc(CC(=O)N(CCS(C)(=O)=O)[C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)c1.
What is the InChIKey of N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide?
The InChIKey is OYANVNWDSTVDBN-DUIWDDNPSA-N. The full InChI is InChI=1S/C32H46N4O5S2/c1-30(2)25-10-12-32(30,28(19-25)36(17-18-42(4,38)39)29(37)20-26-21-34(3)23-33-26)22-43(40,41)35-15-13-31(14-16-35)11-9-24-7-5-6-8-27(24)31/h5-8,21,23,25,28H,9-20,22H2,1-4H3/t25-,28+,32-/m1/s1.
What are the key properties of N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide?
N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide has a molecular weight of 630.88 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide is sourced from PubChem (CID 11764606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).