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

C31H39NO3S — CID 172685878

IUPAC1'-(2-adamantyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(C4C5CC6CC(C5)CC4C6)CC2)O3)cc1
InChIInChI=1S/C31H39NO3S/c1-36(33,34)20-21-2-4-24(5-3-21)25-6-7-29-26(19-25)8-9-31(35-29)10-12-32(13-11-31)30-27-15-22-14-23(17-27)18-28(30)16-22/h2-7,19,22-23,27-28,30H,8-18,20H2,1H3
InChIKeyBAKMCEBWOFRQLL-UHFFFAOYSA-N
MW505.72 g/mol
LogP5.88
Rot. Bonds4

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

1'-(2-adamantyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 172685878) has the molecular formula C31H39NO3S and a molecular weight of 505.72 g/mol. Its IUPAC name is 1'-(2-adamantyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-(2-adamantyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID172685878
Molecular FormulaC31H39NO3S
Molecular Weight505.72 g/mol
Exact Mass505.27
IUPAC Name1'-(2-adamantyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(C4C5CC6CC(C5)CC4C6)CC2)O3)cc1
InChIInChI=1S/C31H39NO3S/c1-36(33,34)20-21-2-4-24(5-3-21)25-6-7-29-26(19-25)8-9-31(35-29)10-12-32(13-11-31)30-27-15-22-14-23(17-27)18-28(30)16-22/h2-7,19,22-23,27-28,30H,8-18,20H2,1H3
InChIKeyBAKMCEBWOFRQLL-UHFFFAOYSA-N
XLogP5.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.72
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-(2-adamantyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 1'-(2-adamantyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 172685878) is 1'-(2-adamantyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 1'-(2-adamantyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 1'-(2-adamantyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is CS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(C4C5CC6CC(C5)CC4C6)CC2)O3)cc1.
What is the InChIKey of 1'-(2-adamantyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is BAKMCEBWOFRQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO3S/c1-36(33,34)20-21-2-4-24(5-3-21)25-6-7-29-26(19-25)8-9-31(35-29)10-12-32(13-11-31)30-27-15-22-14-23(17-27)18-28(30)16-22/h2-7,19,22-23,27-28,30H,8-18,20H2,1H3.
What are the key properties of 1'-(2-adamantyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
1'-(2-adamantyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 505.72 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-adamantyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 172685878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).