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

C27H30N2O3S — CID 172843528

IUPAC6-[4-(methylsulfonylmethyl)phenyl]-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(Cc4ccncc4)CC2)O3)cc1
InChIInChI=1S/C27H30N2O3S/c1-33(30,31)20-22-2-4-23(5-3-22)24-6-7-26-25(18-24)8-11-27(32-26)12-16-29(17-13-27)19-21-9-14-28-15-10-21/h2-7,9-10,14-15,18H,8,11-13,16-17,19-20H2,1H3
InChIKeyXCPCMSKYOFAVDC-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.65
Rot. Bonds5

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

6-[4-(methylsulfonylmethyl)phenyl]-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 172843528) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is 6-[4-(methylsulfonylmethyl)phenyl]-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name6-[4-(methylsulfonylmethyl)phenyl]-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID172843528
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Name6-[4-(methylsulfonylmethyl)phenyl]-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(Cc4ccncc4)CC2)O3)cc1
InChIInChI=1S/C27H30N2O3S/c1-33(30,31)20-22-2-4-23(5-3-22)24-6-7-26-25(18-24)8-11-27(32-26)12-16-29(17-13-27)19-21-9-14-28-15-10-21/h2-7,9-10,14-15,18H,8,11-13,16-17,19-20H2,1H3
InChIKeyXCPCMSKYOFAVDC-UHFFFAOYSA-N
XLogP4.65
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[4-(methylsulfonylmethyl)phenyl]-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine] with MolForge

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Related Compounds

1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172686393
1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172838421
6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 158107233
6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172773635
1'-(2-adamantyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172685878
(1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71617810
3-(6-pyridin-4-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)propanal
CID 135124904
2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71618142
(4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71618407
6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172738250
1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172706735
6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172714840

Frequently Asked Questions

What is the IUPAC name of 6-[4-(methylsulfonylmethyl)phenyl]-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 6-[4-(methylsulfonylmethyl)phenyl]-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 172843528) is 6-[4-(methylsulfonylmethyl)phenyl]-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 6-[4-(methylsulfonylmethyl)phenyl]-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 6-[4-(methylsulfonylmethyl)phenyl]-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine] is CS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(Cc4ccncc4)CC2)O3)cc1.
What is the InChIKey of 6-[4-(methylsulfonylmethyl)phenyl]-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is XCPCMSKYOFAVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-33(30,31)20-22-2-4-23(5-3-22)24-6-7-26-25(18-24)8-11-27(32-26)12-16-29(17-13-27)19-21-9-14-28-15-10-21/h2-7,9-10,14-15,18H,8,11-13,16-17,19-20H2,1H3.
What are the key properties of 6-[4-(methylsulfonylmethyl)phenyl]-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
6-[4-(methylsulfonylmethyl)phenyl]-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 462.62 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(methylsulfonylmethyl)phenyl]-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 172843528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).