(1S,2R,4R)-2-(aminomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol

C24H34N2O3S — CID 10455392

IUPAC(1S,2R,4R)-2-(aminomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CN)C2
InChIInChI=1S/C24H34N2O3S/c1-21(2)19-8-10-23(21,24(27,15-19)16-25)17-30(28,29)26-13-11-22(12-14-26)9-7-18-5-3-4-6-20(18)22/h3-7,9,19,27H,8,10-17,25H2,1-2H3/t19-,23+,24+/m1/s1
InChIKeyDKSALKIFWFBTCZ-YGOYIFOWSA-N
MW430.61 g/mol
LogP2.89
Rot. Bonds4

About (1S,2R,4R)-2-(aminomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol

(1S,2R,4R)-2-(aminomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 10455392) has the molecular formula C24H34N2O3S and a molecular weight of 430.61 g/mol. Its IUPAC name is (1S,2R,4R)-2-(aminomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-2-(aminomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID10455392
Molecular FormulaC24H34N2O3S
Molecular Weight430.61 g/mol
Exact Mass430.23
IUPAC Name(1S,2R,4R)-2-(aminomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CN)C2
InChIInChI=1S/C24H34N2O3S/c1-21(2)19-8-10-23(21,24(27,15-19)16-25)17-30(28,29)26-13-11-22(12-14-26)9-7-18-5-3-4-6-20(18)22/h3-7,9,19,27H,8,10-17,25H2,1-2H3/t19-,23+,24+/m1/s1
InChIKeyDKSALKIFWFBTCZ-YGOYIFOWSA-N
XLogP2.89
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
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
(1S,2R,4R)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 10046632
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
(1S,2S)-7,7-dimethyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44350917
(1S,2S,3R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44350978
(1S,2R,3S)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44350979
(1S,2R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44350982
(1S,2R)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44351034
(1S,2R)-1-[(5-fluorospiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 44351092

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-(aminomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (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) is (1S,2R,4R)-2-(aminomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4R)-2-(aminomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4R)-2-(aminomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CN)C2.
What is the InChIKey of (1S,2R,4R)-2-(aminomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is DKSALKIFWFBTCZ-YGOYIFOWSA-N. The full InChI is InChI=1S/C24H34N2O3S/c1-21(2)19-8-10-23(21,24(27,15-19)16-25)17-30(28,29)26-13-11-22(12-14-26)9-7-18-5-3-4-6-20(18)22/h3-7,9,19,27H,8,10-17,25H2,1-2H3/t19-,23+,24+/m1/s1.
What are the key properties of (1S,2R,4R)-2-(aminomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R)-2-(aminomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 430.61 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-(aminomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 10455392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).