(1S,4R)-7,7-dimethyl-1-[(3-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

C29H33NO3S — CID 10050626

IUPAC(1S,4R)-7,7-dimethyl-1-[(3-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=C(c4ccccc4)c4ccccc43)CC1)C(=O)C2
InChIInChI=1S/C29H33NO3S/c1-27(2)22-12-13-29(27,26(31)18-22)20-34(32,33)30-16-14-28(15-17-30)19-24(21-8-4-3-5-9-21)23-10-6-7-11-25(23)28/h3-11,19,22H,12-18,20H2,1-2H3/t22-,29-/m1/s1
InChIKeyZMZIELBWSYWKMY-KPURRNSFSA-N
MW475.65 g/mol
LogP5.19
Rot. Bonds4

About (1S,4R)-7,7-dimethyl-1-[(3-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

(1S,4R)-7,7-dimethyl-1-[(3-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 10050626) has the molecular formula C29H33NO3S and a molecular weight of 475.65 g/mol. Its IUPAC name is (1S,4R)-7,7-dimethyl-1-[(3-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-7,7-dimethyl-1-[(3-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID10050626
Molecular FormulaC29H33NO3S
Molecular Weight475.65 g/mol
Exact Mass475.22
IUPAC Name(1S,4R)-7,7-dimethyl-1-[(3-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=C(c4ccccc4)c4ccccc43)CC1)C(=O)C2
InChIInChI=1S/C29H33NO3S/c1-27(2)22-12-13-29(27,26(31)18-22)20-34(32,33)30-16-14-28(15-17-30)19-24(21-8-4-3-5-9-21)23-10-6-7-11-25(23)28/h3-11,19,22H,12-18,20H2,1-2H3/t22-,29-/m1/s1
InChIKeyZMZIELBWSYWKMY-KPURRNSFSA-N
XLogP5.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-7,7-dimethyl-1-[(3-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-7,7-dimethyl-1-[(3-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 10050626) is (1S,4R)-7,7-dimethyl-1-[(3-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-7,7-dimethyl-1-[(3-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-7,7-dimethyl-1-[(3-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=C(c4ccccc4)c4ccccc43)CC1)C(=O)C2.
What is the InChIKey of (1S,4R)-7,7-dimethyl-1-[(3-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is ZMZIELBWSYWKMY-KPURRNSFSA-N. The full InChI is InChI=1S/C29H33NO3S/c1-27(2)22-12-13-29(27,26(31)18-22)20-34(32,33)30-16-14-28(15-17-30)19-24(21-8-4-3-5-9-21)23-10-6-7-11-25(23)28/h3-11,19,22H,12-18,20H2,1-2H3/t22-,29-/m1/s1.
What are the key properties of (1S,4R)-7,7-dimethyl-1-[(3-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
(1S,4R)-7,7-dimethyl-1-[(3-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 475.65 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-7,7-dimethyl-1-[(3-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 10050626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).