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

C30H39N5O4S — CID 10370697

IUPAC3-[(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
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(Cc3cnc[nH]3)C1=O)C2
InChIInChI=1S/C30H39N5O4S/c1-28(2)22-8-10-30(28,25(15-22)35-26(36)18-33(27(35)37)17-23-16-31-20-32-23)19-40(38,39)34-13-11-29(12-14-34)9-7-21-5-3-4-6-24(21)29/h3-6,16,20,22,25H,7-15,17-19H2,1-2H3,(H,31,32)/t22-,25+,30-/m1/s1
InChIKeyORUIMDPDDQOBCV-YDIMZXDKSA-N
MW565.74 g/mol
LogP3.68
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]-1-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione

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 (PubChem CID 10370697) has the molecular formula C30H39N5O4S and a molecular weight of 565.74 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]-1-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione.

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]-1-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione
PubChem CID10370697
Molecular FormulaC30H39N5O4S
Molecular Weight565.74 g/mol
Exact Mass565.27
IUPAC Name3-[(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
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(Cc3cnc[nH]3)C1=O)C2
InChIInChI=1S/C30H39N5O4S/c1-28(2)22-8-10-30(28,25(15-22)35-26(36)18-33(27(35)37)17-23-16-31-20-32-23)19-40(38,39)34-13-11-29(12-14-34)9-7-21-5-3-4-6-24(21)29/h3-6,16,20,22,25H,7-15,17-19H2,1-2H3,(H,31,32)/t22-,25+,30-/m1/s1
InChIKeyORUIMDPDDQOBCV-YDIMZXDKSA-N
XLogP3.68
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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]-1-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione?
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]-1-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione (CID 10370697) is 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.
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]-1-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione?
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]-1-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(Cc3cnc[nH]3)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]-1-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione?
The InChIKey is ORUIMDPDDQOBCV-YDIMZXDKSA-N. The full InChI is InChI=1S/C30H39N5O4S/c1-28(2)22-8-10-30(28,25(15-22)35-26(36)18-33(27(35)37)17-23-16-31-20-32-23)19-40(38,39)34-13-11-29(12-14-34)9-7-21-5-3-4-6-24(21)29/h3-6,16,20,22,25H,7-15,17-19H2,1-2H3,(H,31,32)/t22-,25+,30-/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]-1-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione?
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 has a molecular weight of 565.74 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 10370697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).