1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

C26H35NO3S — CID 172838421

IUPAC1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(C)CN1CCC2(CCc3cc(-c4ccc(CS(C)(=O)=O)cc4)ccc3O2)CC1
InChIInChI=1S/C26H35NO3S/c1-25(2,3)19-27-15-13-26(14-16-27)12-11-23-17-22(9-10-24(23)30-26)21-7-5-20(6-8-21)18-31(4,28)29/h5-10,17H,11-16,18-19H2,1-4H3
InChIKeyWLULHMIDOSKGNA-UHFFFAOYSA-N
MW441.64 g/mol
LogP5.10
Rot. Bonds4

About 1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 172838421) has the molecular formula C26H35NO3S and a molecular weight of 441.64 g/mol. Its IUPAC name is 1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID172838421
Molecular FormulaC26H35NO3S
Molecular Weight441.64 g/mol
Exact Mass441.23
IUPAC Name1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(C)CN1CCC2(CCc3cc(-c4ccc(CS(C)(=O)=O)cc4)ccc3O2)CC1
InChIInChI=1S/C26H35NO3S/c1-25(2,3)19-27-15-13-26(14-16-27)12-11-23-17-22(9-10-24(23)30-26)21-7-5-20(6-8-21)18-31(4,28)29/h5-10,17H,11-16,18-19H2,1-4H3
InChIKeyWLULHMIDOSKGNA-UHFFFAOYSA-N
XLogP5.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 172838421) is 1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is CC(C)(C)CN1CCC2(CCc3cc(-c4ccc(CS(C)(=O)=O)cc4)ccc3O2)CC1.
What is the InChIKey of 1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is WLULHMIDOSKGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3S/c1-25(2,3)19-27-15-13-26(14-16-27)12-11-23-17-22(9-10-24(23)30-26)21-7-5-20(6-8-21)18-31(4,28)29/h5-10,17H,11-16,18-19H2,1-4H3.
What are the key properties of 1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 441.64 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 172838421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).