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

C27H33NO5S — CID 71617810

IUPAC(1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC1(COC(=O)N2CCC3(CCc4cc(-c5ccc(CS(C)(=O)=O)cc5)ccc4O3)CC2)CC1
InChIInChI=1S/C27H33NO5S/c1-26(11-12-26)19-32-25(29)28-15-13-27(14-16-28)10-9-23-17-22(7-8-24(23)33-27)21-5-3-20(4-6-21)18-34(2,30)31/h3-8,17H,9-16,18-19H2,1-2H3
InChIKeyMHNCIPGSAQQDDJ-UHFFFAOYSA-N
MW483.63 g/mol
LogP4.99
Rot. Bonds5

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

(1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 71617810) has the molecular formula C27H33NO5S and a molecular weight of 483.63 g/mol. Its IUPAC name is (1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID71617810
Molecular FormulaC27H33NO5S
Molecular Weight483.63 g/mol
Exact Mass483.21
IUPAC Name(1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC1(COC(=O)N2CCC3(CCc4cc(-c5ccc(CS(C)(=O)=O)cc5)ccc4O3)CC2)CC1
InChIInChI=1S/C27H33NO5S/c1-26(11-12-26)19-32-25(29)28-15-13-27(14-16-28)10-9-23-17-22(7-8-24(23)33-27)21-5-3-20(4-6-21)18-34(2,30)31/h3-8,17H,9-16,18-19H2,1-2H3
InChIKeyMHNCIPGSAQQDDJ-UHFFFAOYSA-N
XLogP4.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of (1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 71617810) is (1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for (1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CC1(COC(=O)N2CCC3(CCc4cc(-c5ccc(CS(C)(=O)=O)cc5)ccc4O3)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is MHNCIPGSAQQDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5S/c1-26(11-12-26)19-32-25(29)28-15-13-27(14-16-28)10-9-23-17-22(7-8-24(23)33-27)21-5-3-20(4-6-21)18-34(2,30)31/h3-8,17H,9-16,18-19H2,1-2H3.
What are the key properties of (1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
(1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 483.63 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 71617810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).