3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-hydroxy-5-(pyridin-3-ylmethyl)-1H-imidazol-2-one

C32H40N4O4S — CID 91929293

IUPAC3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-hydroxy-5-(pyridin-3-ylmethyl)-1H-imidazol-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](n1c(O)c(Cc3cccnc3)[nH]c1=O)C2
InChIInChI=1S/C32H40N4O4S/c1-30(2)24-10-12-32(30,27(19-24)36-28(37)26(34-29(36)38)18-22-6-5-15-33-20-22)21-41(39,40)35-16-13-31(14-17-35)11-9-23-7-3-4-8-25(23)31/h3-8,15,20,24,27,37H,9-14,16-19,21H2,1-2H3,(H,34,38)/t24-,27+,32-/m1/s1
InChIKeyKDRGOAGYOKMEPO-YFCBNTRVSA-N
MW576.76 g/mol
LogP4.55
Rot. Bonds6

About 3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-hydroxy-5-(pyridin-3-ylmethyl)-1H-imidazol-2-one

3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-hydroxy-5-(pyridin-3-ylmethyl)-1H-imidazol-2-one (PubChem CID 91929293) has the molecular formula C32H40N4O4S and a molecular weight of 576.76 g/mol. Its IUPAC name is 3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-hydroxy-5-(pyridin-3-ylmethyl)-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-hydroxy-5-(pyridin-3-ylmethyl)-1H-imidazol-2-one
PubChem CID91929293
Molecular FormulaC32H40N4O4S
Molecular Weight576.76 g/mol
Exact Mass576.28
IUPAC Name3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-hydroxy-5-(pyridin-3-ylmethyl)-1H-imidazol-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](n1c(O)c(Cc3cccnc3)[nH]c1=O)C2
InChIInChI=1S/C32H40N4O4S/c1-30(2)24-10-12-32(30,27(19-24)36-28(37)26(34-29(36)38)18-22-6-5-15-33-20-22)21-41(39,40)35-16-13-31(14-17-35)11-9-23-7-3-4-8-25(23)31/h3-8,15,20,24,27,37H,9-14,16-19,21H2,1-2H3,(H,34,38)/t24-,27+,32-/m1/s1
InChIKeyKDRGOAGYOKMEPO-YFCBNTRVSA-N
XLogP4.55
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.76
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-hydroxy-5-(pyridin-3-ylmethyl)-1H-imidazol-2-one with MolForge

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Related Compounds

(1S,2R,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 10386472
(2R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 70073095
1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine]
CID 91929295
3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
CID 10482919
3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-1-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione
CID 10370697
N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 11755934
N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide
CID 10414380
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
(2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide
CID 10483039
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
(2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 10349571
(1R,2S,4S)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 10363693

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-hydroxy-5-(pyridin-3-ylmethyl)-1H-imidazol-2-one?
The IUPAC name of 3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-hydroxy-5-(pyridin-3-ylmethyl)-1H-imidazol-2-one (CID 91929293) is 3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-hydroxy-5-(pyridin-3-ylmethyl)-1H-imidazol-2-one.
What is the SMILES notation for 3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-hydroxy-5-(pyridin-3-ylmethyl)-1H-imidazol-2-one?
The canonical SMILES for 3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-hydroxy-5-(pyridin-3-ylmethyl)-1H-imidazol-2-one is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](n1c(O)c(Cc3cccnc3)[nH]c1=O)C2.
What is the InChIKey of 3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-hydroxy-5-(pyridin-3-ylmethyl)-1H-imidazol-2-one?
The InChIKey is KDRGOAGYOKMEPO-YFCBNTRVSA-N. The full InChI is InChI=1S/C32H40N4O4S/c1-30(2)24-10-12-32(30,27(19-24)36-28(37)26(34-29(36)38)18-22-6-5-15-33-20-22)21-41(39,40)35-16-13-31(14-17-35)11-9-23-7-3-4-8-25(23)31/h3-8,15,20,24,27,37H,9-14,16-19,21H2,1-2H3,(H,34,38)/t24-,27+,32-/m1/s1.
What are the key properties of 3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-hydroxy-5-(pyridin-3-ylmethyl)-1H-imidazol-2-one?
3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-hydroxy-5-(pyridin-3-ylmethyl)-1H-imidazol-2-one has a molecular weight of 576.76 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-hydroxy-5-(pyridin-3-ylmethyl)-1H-imidazol-2-one is sourced from PubChem (CID 91929293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).