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

C30H38N2O3S — CID 11755934

IUPACN-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)c1ccccc1)C2
InChIInChI=1S/C30H38N2O3S/c1-28(2)24-13-15-30(28,26(20-24)31-27(33)23-9-4-3-5-10-23)21-36(34,35)32-18-16-29(17-19-32)14-12-22-8-6-7-11-25(22)29/h3-11,24,26H,12-21H2,1-2H3,(H,31,33)/t24-,26+,30-/m1/s1
InChIKeyOWCYZMRCKVMNDM-MQRABVPWSA-N
MW506.71 g/mol
LogP4.92
Rot. Bonds5

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

N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 11755934) has the molecular formula C30H38N2O3S and a molecular weight of 506.71 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]benzamide.

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]benzamide
PubChem CID11755934
Molecular FormulaC30H38N2O3S
Molecular Weight506.71 g/mol
Exact Mass506.26
IUPAC NameN-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)c1ccccc1)C2
InChIInChI=1S/C30H38N2O3S/c1-28(2)24-13-15-30(28,26(20-24)31-27(33)23-9-4-3-5-10-23)21-36(34,35)32-18-16-29(17-19-32)14-12-22-8-6-7-11-25(22)29/h3-11,24,26H,12-21H2,1-2H3,(H,31,33)/t24-,26+,30-/m1/s1
InChIKeyOWCYZMRCKVMNDM-MQRABVPWSA-N
XLogP4.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.71
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
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
(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
(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
(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
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
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
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
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
(2S)-2-amino-N-[(1R,2S,4R)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide
CID 98104674

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]benzamide?
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]benzamide (CID 11755934) is N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]benzamide.
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]benzamide?
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]benzamide is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)c1ccccc1)C2.
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]benzamide?
The InChIKey is OWCYZMRCKVMNDM-MQRABVPWSA-N. The full InChI is InChI=1S/C30H38N2O3S/c1-28(2)24-13-15-30(28,26(20-24)31-27(33)23-9-4-3-5-10-23)21-36(34,35)32-18-16-29(17-19-32)14-12-22-8-6-7-11-25(22)29/h3-11,24,26H,12-21H2,1-2H3,(H,31,33)/t24-,26+,30-/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]benzamide?
N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 506.71 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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]benzamide is sourced from PubChem (CID 11755934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).