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

C25H32N2O4S — CID 10253556

IUPAC(1S,2R,4R)-2-(isocyanatomethyl)-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=C=O)C2
InChIInChI=1S/C25H32N2O4S/c1-22(2)20-8-10-24(22,25(29,15-20)16-26-18-28)17-32(30,31)27-13-11-23(12-14-27)9-7-19-5-3-4-6-21(19)23/h3-7,9,20,29H,8,10-17H2,1-2H3/t20-,24+,25+/m1/s1
InChIKeyOBAXBFBIKFZSED-YNJKOYDBSA-N
MW456.61 g/mol
LogP3.27
Rot. Bonds5

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

(1S,2R,4R)-2-(isocyanatomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 10253556) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is (1S,2R,4R)-2-(isocyanatomethyl)-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-(isocyanatomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID10253556
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC Name(1S,2R,4R)-2-(isocyanatomethyl)-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=C=O)C2
InChIInChI=1S/C25H32N2O4S/c1-22(2)20-8-10-24(22,25(29,15-20)16-26-18-28)17-32(30,31)27-13-11-23(12-14-27)9-7-19-5-3-4-6-21(19)23/h3-7,9,20,29H,8,10-17H2,1-2H3/t20-,24+,25+/m1/s1
InChIKeyOBAXBFBIKFZSED-YNJKOYDBSA-N
XLogP3.27
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-(isocyanatomethyl)-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-(isocyanatomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol (CID 10253556) is (1S,2R,4R)-2-(isocyanatomethyl)-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-(isocyanatomethyl)-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-(isocyanatomethyl)-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=C=O)C2.
What is the InChIKey of (1S,2R,4R)-2-(isocyanatomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is OBAXBFBIKFZSED-YNJKOYDBSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-22(2)20-8-10-24(22,25(29,15-20)16-26-18-28)17-32(30,31)27-13-11-23(12-14-27)9-7-19-5-3-4-6-21(19)23/h3-7,9,20,29H,8,10-17H2,1-2H3/t20-,24+,25+/m1/s1.
What are the key properties of (1S,2R,4R)-2-(isocyanatomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R)-2-(isocyanatomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 456.61 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-(isocyanatomethyl)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 10253556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).