N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dimethylbutanamide

C31H46N2O4S — CID 10347314

IUPACN-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NCC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIInChI=1S/C31H46N2O4S/c1-6-27(2,3)26(34)32-18-15-31(35)21-24-12-14-30(31,28(24,4)5)22-38(36,37)33-19-16-29(17-20-33)13-11-23-9-7-8-10-25(23)29/h7-11,13,24,35H,6,12,14-22H2,1-5H3,(H,32,34)/t24-,30+,31-/m1/s1
InChIKeyXESDRRBNSZCYRY-XGJRVREISA-N
MW542.79 g/mol
LogP4.88
Rot. Bonds8

About N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dimethylbutanamide

N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dimethylbutanamide (PubChem CID 10347314) has the molecular formula C31H46N2O4S and a molecular weight of 542.79 g/mol. Its IUPAC name is N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dimethylbutanamide
PubChem CID10347314
Molecular FormulaC31H46N2O4S
Molecular Weight542.79 g/mol
Exact Mass542.32
IUPAC NameN-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NCC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIInChI=1S/C31H46N2O4S/c1-6-27(2,3)26(34)32-18-15-31(35)21-24-12-14-30(31,28(24,4)5)22-38(36,37)33-19-16-29(17-20-33)13-11-23-9-7-8-10-25(23)29/h7-11,13,24,35H,6,12,14-22H2,1-5H3,(H,32,34)/t24-,30+,31-/m1/s1
InChIKeyXESDRRBNSZCYRY-XGJRVREISA-N
XLogP4.88
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.79
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dimethylbutanamide with MolForge

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Related Compounds

L 366509
CID 3083288
CID 9981665
CID 9981665
N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 9982888
N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 10007685
2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetonitrile
CID 10026274
2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 10393719
(1S,2R,4R)-2-(aminomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 10455392
2-[2-hydroxy-7,7-dimethyl-1-spiro[1H-indene-1,4''-(hexahydropyridine)]-1-ylsulfonylmethylbicyclo[2.2.1]hept-2-yl]acetic acid
CID 44351204
(1S,2R)-2-ethyl-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44351235
2-[(1S,2S)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetonitrile
CID 44351251
(1S,2R)-2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44351264
3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]imidazolidine-2,4-dione
CID 44352146

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dimethylbutanamide (CID 10347314) is N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)NCC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C.
What is the InChIKey of N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dimethylbutanamide?
The InChIKey is XESDRRBNSZCYRY-XGJRVREISA-N. The full InChI is InChI=1S/C31H46N2O4S/c1-6-27(2,3)26(34)32-18-15-31(35)21-24-12-14-30(31,28(24,4)5)22-38(36,37)33-19-16-29(17-20-33)13-11-23-9-7-8-10-25(23)29/h7-11,13,24,35H,6,12,14-22H2,1-5H3,(H,32,34)/t24-,30+,31-/m1/s1.
What are the key properties of N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dimethylbutanamide?
N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dimethylbutanamide has a molecular weight of 542.79 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 10347314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).