tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate

C38H48N2O5S — CID 172838539

IUPACtert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate
SMILESCN1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccc5)cc4)ccc3O2)CC1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H48N2O5S/c1-37(2,3)45-36(41)40-21-17-31(18-22-40)34-25-38(20-23-39(34)4)19-16-33-24-32(14-15-35(33)44-38)30-12-10-29(11-13-30)27-46(42,43)26-28-8-6-5-7-9-28/h5-15,24,31,34H,16-23,25-27H2,1-4H3
InChIKeyWMEKHPHQJFSZDO-UHFFFAOYSA-N
MW644.88 g/mol
LogP7.27
Rot. Bonds6

About tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate

tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate (PubChem CID 172838539) has the molecular formula C38H48N2O5S and a molecular weight of 644.88 g/mol. Its IUPAC name is tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate
PubChem CID172838539
Molecular FormulaC38H48N2O5S
Molecular Weight644.88 g/mol
Exact Mass644.33
IUPAC Nametert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate
SMILESCN1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccc5)cc4)ccc3O2)CC1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H48N2O5S/c1-37(2,3)45-36(41)40-21-17-31(18-22-40)34-25-38(20-23-39(34)4)19-16-33-24-32(14-15-35(33)44-38)30-12-10-29(11-13-30)27-46(42,43)26-28-8-6-5-7-9-28/h5-15,24,31,34H,16-23,25-27H2,1-4H3
InChIKeyWMEKHPHQJFSZDO-UHFFFAOYSA-N
XLogP7.27
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.88
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172738250
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
tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081518
6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172865503
6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172714840
tert-butyl 3-hydroxy-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081363
(4,4-difluorocyclohexyl) 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71618407
tert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081526
tert-butyl 4-(2-benzylsulfonylethyl)-4-hydroxypiperidine-1-carboxylate
CID 171480544
(1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71617810
6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172786610
1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172686393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate (CID 172838539) is tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate is CN1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccc5)cc4)ccc3O2)CC1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate?
The InChIKey is WMEKHPHQJFSZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O5S/c1-37(2,3)45-36(41)40-21-17-31(18-22-40)34-25-38(20-23-39(34)4)19-16-33-24-32(14-15-35(33)44-38)30-12-10-29(11-13-30)27-46(42,43)26-28-8-6-5-7-9-28/h5-15,24,31,34H,16-23,25-27H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate has a molecular weight of 644.88 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate is sourced from PubChem (CID 172838539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).