1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate

C46H68N2O12S2 — CID 159675466

IUPAC1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate
SMILESCC(C)(C)OC(=O)CCCOCCN1CCC2(CC1)CC(=O)c1cc(CS(C)(=O)=O)ccc1O2.CCCCOCCN1CCC2(CC1)CC(=O)c1cc(CS(C)(=O)=O)ccc1O2
InChIInChI=1S/C25H37NO7S.C21H31NO5S/c1-24(2,3)33-23(28)6-5-14-31-15-13-26-11-9-25(10-12-26)17-21(27)20-16-19(18-34(4,29)30)7-8-22(20)32-25;1-3-4-12-26-13-11-22-9-7-21(8-10-22)15-19(23)18-14-17(16-28(2,24)25)5-6-20(18)27-21/h7-8,16H,5-6,9-15,17-18H2,1-4H3;5-6,14H,3-4,7-13,15-16H2,1-2H3
InChIKeyMUNRVPQKJLPRTA-UHFFFAOYSA-N
MW905.19 g/mol
LogP6.02
Rot. Bonds17

About 1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate

1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate (PubChem CID 159675466) has the molecular formula C46H68N2O12S2 and a molecular weight of 905.19 g/mol. Its IUPAC name is 1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate.

Molecular Properties

Compound Name1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate
PubChem CID159675466
Molecular FormulaC46H68N2O12S2
Molecular Weight905.19 g/mol
Exact Mass904.42
IUPAC Name1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate
SMILESCC(C)(C)OC(=O)CCCOCCN1CCC2(CC1)CC(=O)c1cc(CS(C)(=O)=O)ccc1O2.CCCCOCCN1CCC2(CC1)CC(=O)c1cc(CS(C)(=O)=O)ccc1O2
InChIInChI=1S/C25H37NO7S.C21H31NO5S/c1-24(2,3)33-23(28)6-5-14-31-15-13-26-11-9-25(10-12-26)17-21(27)20-16-19(18-34(4,29)30)7-8-22(20)32-25;1-3-4-12-26-13-11-22-9-7-21(8-10-22)15-19(23)18-14-17(16-28(2,24)25)5-6-20(18)27-21/h7-8,16H,5-6,9-15,17-18H2,1-4H3;5-6,14H,3-4,7-13,15-16H2,1-2H3
InChIKeyMUNRVPQKJLPRTA-UHFFFAOYSA-N
XLogP6.02
TPSA172.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.19
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate with MolForge

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Related Compounds

N-(1'-hexyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)methanesulfonamide
CID 19045333
tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081518
butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108734524
butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108735122
1'-[4-(4-ethylphenoxy)butanoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758828
1'-[2-(2-aminoethoxy)ethyl]-6-(methylsulfanylamino)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 143857977
N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 19045542
tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 146175359
1'-methyl-6-[(2-methylpropan-2-yl)oxy]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 139314084
6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759436
methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932374
6-ethylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 91264802

Frequently Asked Questions

What is the IUPAC name of 1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate?
The IUPAC name of 1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate (CID 159675466) is 1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate.
What is the SMILES notation for 1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate?
The canonical SMILES for 1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate is CC(C)(C)OC(=O)CCCOCCN1CCC2(CC1)CC(=O)c1cc(CS(C)(=O)=O)ccc1O2.CCCCOCCN1CCC2(CC1)CC(=O)c1cc(CS(C)(=O)=O)ccc1O2.
What is the InChIKey of 1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate?
The InChIKey is MUNRVPQKJLPRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO7S.C21H31NO5S/c1-24(2,3)33-23(28)6-5-14-31-15-13-26-11-9-25(10-12-26)17-21(27)20-16-19(18-34(4,29)30)7-8-22(20)32-25;1-3-4-12-26-13-11-22-9-7-21(8-10-22)15-19(23)18-14-17(16-28(2,24)25)5-6-20(18)27-21/h7-8,16H,5-6,9-15,17-18H2,1-4H3;5-6,14H,3-4,7-13,15-16H2,1-2H3.
What are the key properties of 1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate?
1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate has a molecular weight of 905.19 g/mol, XLogP of 6.02, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate is sourced from PubChem (CID 159675466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).