1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C32H36N2O5S — CID 71081530

IUPAC1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1)C1CC1
InChIInChI=1S/C32H36N2O5S/c1-23(25-9-10-25)38-31(35)34-18-15-32(16-19-34)14-13-28-20-27(11-12-30(28)39-32)26-7-5-24(6-8-26)21-40(36,37)22-29-4-2-3-17-33-29/h2-8,11-12,17,20,23,25H,9-10,13-16,18-19,21-22H2,1H3
InChIKeyOPMAGCLPJVUHCV-UHFFFAOYSA-N
MW560.72 g/mol
LogP5.96
Rot. Bonds7

About 1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 71081530) has the molecular formula C32H36N2O5S and a molecular weight of 560.72 g/mol. Its IUPAC name is 1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID71081530
Molecular FormulaC32H36N2O5S
Molecular Weight560.72 g/mol
Exact Mass560.23
IUPAC Name1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1)C1CC1
InChIInChI=1S/C32H36N2O5S/c1-23(25-9-10-25)38-31(35)34-18-15-32(16-19-34)14-13-28-20-27(11-12-30(28)39-32)26-7-5-24(6-8-26)21-40(36,37)22-29-4-2-3-17-33-29/h2-8,11-12,17,20,23,25H,9-10,13-16,18-19,21-22H2,1H3
InChIKeyOPMAGCLPJVUHCV-UHFFFAOYSA-N
XLogP5.96
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172800687
1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172860091
(4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081558
(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-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71617810
tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate
CID 172838539
2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71618142
tert-butyl 6-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081547
6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172865503
6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172786610
2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081403

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of 1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 71081530) is 1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for 1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for 1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CC(OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1)C1CC1.
What is the InChIKey of 1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is OPMAGCLPJVUHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O5S/c1-23(25-9-10-25)38-31(35)34-18-15-32(16-19-34)14-13-28-20-27(11-12-30(28)39-32)26-7-5-24(6-8-26)21-40(36,37)22-29-4-2-3-17-33-29/h2-8,11-12,17,20,23,25H,9-10,13-16,18-19,21-22H2,1H3.
What are the key properties of 1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 560.72 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 71081530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).