4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid

C30H36N2O6 — CID 59674413

IUPAC4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C30H36N2O6/c1-6-31(7-2)26(33)21-10-8-20(9-11-21)24-19-30(37-25-18-22(27(34)35)12-13-23(24)25)14-16-32(17-15-30)28(36)38-29(3,4)5/h8-13,18-19H,6-7,14-17H2,1-5H3,(H,34,35)
InChIKeyJGQSQHZEKQVSJG-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.46
Rot. Bonds5

About 4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid

4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid (PubChem CID 59674413) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid.

Molecular Properties

Compound Name4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid
PubChem CID59674413
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C30H36N2O6/c1-6-31(7-2)26(33)21-10-8-20(9-11-21)24-19-30(37-25-18-22(27(34)35)12-13-23(24)25)14-16-32(17-15-30)28(36)38-29(3,4)5/h8-13,18-19H,6-7,14-17H2,1-5H3,(H,34,35)
InChIKeyJGQSQHZEKQVSJG-UHFFFAOYSA-N
XLogP5.46
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674511
tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane
CID 143029779
tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674616
tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423659
CID 159942874
CID 159942874
tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
CID 160954877
tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 66696309
tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674488
CID 158270527
CID 158270527
tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 143304383
tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59565113
4-[1'-(cyclopropylmethyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide
CID 59674697

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid?
The IUPAC name of 4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid (CID 59674413) is 4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid.
What is the SMILES notation for 4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid?
The canonical SMILES for 4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid is CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid?
The InChIKey is JGQSQHZEKQVSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-6-31(7-2)26(33)21-10-8-20(9-11-21)24-19-30(37-25-18-22(27(34)35)12-13-23(24)25)14-16-32(17-15-30)28(36)38-29(3,4)5/h8-13,18-19H,6-7,14-17H2,1-5H3,(H,34,35).
What are the key properties of 4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid?
4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid has a molecular weight of 520.63 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid is sourced from PubChem (CID 59674413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).