1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]urea

C31H46N4O3S — CID 10030575

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]urea
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)NC1CN3CCC1CC3)C2
InChIInChI=1S/C31H46N4O3S/c1-29(2)24-8-12-31(29,27(19-24)33-28(36)32-26-20-34-15-9-23(26)10-16-34)21-39(37,38)35-17-13-30(14-18-35)11-7-22-5-3-4-6-25(22)30/h3-6,23-24,26-27H,7-21H2,1-2H3,(H2,32,33,36)/t24-,26?,27+,31-/m1/s1
InChIKeyRRGFYPFFXNYKFX-MBCNDWFISA-N
MW554.80 g/mol
LogP3.88
Rot. Bonds5

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]urea

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]urea (PubChem CID 10030575) has the molecular formula C31H46N4O3S and a molecular weight of 554.80 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]urea.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]urea
PubChem CID10030575
Molecular FormulaC31H46N4O3S
Molecular Weight554.80 g/mol
Exact Mass554.33
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]urea
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)NC1CN3CCC1CC3)C2
InChIInChI=1S/C31H46N4O3S/c1-29(2)24-8-12-31(29,27(19-24)33-28(36)32-26-20-34-15-9-23(26)10-16-34)21-39(37,38)35-17-13-30(14-18-35)11-7-22-5-3-4-6-25(22)30/h3-6,23-24,26-27H,7-21H2,1-2H3,(H2,32,33,36)/t24-,26?,27+,31-/m1/s1
InChIKeyRRGFYPFFXNYKFX-MBCNDWFISA-N
XLogP3.88
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.80
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]urea?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]urea (CID 10030575) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]urea.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]urea?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]urea is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)NC1CN3CCC1CC3)C2.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]urea?
The InChIKey is RRGFYPFFXNYKFX-MBCNDWFISA-N. The full InChI is InChI=1S/C31H46N4O3S/c1-29(2)24-8-12-31(29,27(19-24)33-28(36)32-26-20-34-15-9-23(26)10-16-34)21-39(37,38)35-17-13-30(14-18-35)11-7-22-5-3-4-6-25(22)30/h3-6,23-24,26-27H,7-21H2,1-2H3,(H2,32,33,36)/t24-,26?,27+,31-/m1/s1.
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]urea?
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]urea has a molecular weight of 554.80 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]urea is sourced from PubChem (CID 10030575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).