1'-cyclohexylsulfonyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxamide;methyl 1'-cyclohexylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate

C56H76N4O13S2 — CID 159524022

IUPAC1'-cyclohexylsulfonyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxamide;methyl 1'-cyclohexylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC1(CCN(S(=O)(=O)C3CCCCC3)CC1)O2.COC(=O)c1ccc2c(c1)CCC1(CCNCC1)O2.O=C(NO)c1ccc2c(c1)CCC1(CCN(S(=O)(=O)C3CCCCC3)CC1)O2
InChIInChI=1S/C21H29NO5S.C20H28N2O5S.C15H19NO3/c1-26-20(23)17-7-8-19-16(15-17)9-10-21(27-19)11-13-22(14-12-21)28(24,25)18-5-3-2-4-6-18;23-19(21-24)16-6-7-18-15(14-16)8-9-20(27-18)10-12-22(13-11-20)28(25,26)17-4-2-1-3-5-17;1-18-14(17)12-2-3-13-11(10-12)4-5-15(19-13)6-8-16-9-7-15/h7-8,15,18H,2-6,9-14H2,1H3;6-7,14,17,24H,1-5,8-13H2,(H,21,23);2-3,10,16H,4-9H2,1H3
InChIKeyMCDXIUXODBSYQZ-UHFFFAOYSA-N
MW1077.37 g/mol
LogP7.84
Rot. Bonds7

About 1'-cyclohexylsulfonyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxamide;methyl 1'-cyclohexylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate

1'-cyclohexylsulfonyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxamide;methyl 1'-cyclohexylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate (PubChem CID 159524022) has the molecular formula C56H76N4O13S2 and a molecular weight of 1077.37 g/mol. Its IUPAC name is 1'-cyclohexylsulfonyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxamide;methyl 1'-cyclohexylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate.

Molecular Properties

Compound Name1'-cyclohexylsulfonyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxamide;methyl 1'-cyclohexylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate
PubChem CID159524022
Molecular FormulaC56H76N4O13S2
Molecular Weight1077.37 g/mol
Exact Mass1076.49
IUPAC Name1'-cyclohexylsulfonyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxamide;methyl 1'-cyclohexylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC1(CCN(S(=O)(=O)C3CCCCC3)CC1)O2.COC(=O)c1ccc2c(c1)CCC1(CCNCC1)O2.O=C(NO)c1ccc2c(c1)CCC1(CCN(S(=O)(=O)C3CCCCC3)CC1)O2
InChIInChI=1S/C21H29NO5S.C20H28N2O5S.C15H19NO3/c1-26-20(23)17-7-8-19-16(15-17)9-10-21(27-19)11-13-22(14-12-21)28(24,25)18-5-3-2-4-6-18;23-19(21-24)16-6-7-18-15(14-16)8-9-20(27-18)10-12-22(13-11-20)28(25,26)17-4-2-1-3-5-17;1-18-14(17)12-2-3-13-11(10-12)4-5-15(19-13)6-8-16-9-7-15/h7-8,15,18H,2-6,9-14H2,1H3;6-7,14,17,24H,1-5,8-13H2,(H,21,23);2-3,10,16H,4-9H2,1H3
InChIKeyMCDXIUXODBSYQZ-UHFFFAOYSA-N
XLogP7.84
TPSA216.41 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.37
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1'-cyclohexylsulfonyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxamide;methyl 1'-cyclohexylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-cyclohexylsulfonyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxamide;methyl 1'-cyclohexylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate?
The IUPAC name of 1'-cyclohexylsulfonyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxamide;methyl 1'-cyclohexylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate (CID 159524022) is 1'-cyclohexylsulfonyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxamide;methyl 1'-cyclohexylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate.
What is the SMILES notation for 1'-cyclohexylsulfonyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxamide;methyl 1'-cyclohexylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate?
The canonical SMILES for 1'-cyclohexylsulfonyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxamide;methyl 1'-cyclohexylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate is COC(=O)c1ccc2c(c1)CCC1(CCN(S(=O)(=O)C3CCCCC3)CC1)O2.COC(=O)c1ccc2c(c1)CCC1(CCNCC1)O2.O=C(NO)c1ccc2c(c1)CCC1(CCN(S(=O)(=O)C3CCCCC3)CC1)O2.
What is the InChIKey of 1'-cyclohexylsulfonyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxamide;methyl 1'-cyclohexylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate?
The InChIKey is MCDXIUXODBSYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5S.C20H28N2O5S.C15H19NO3/c1-26-20(23)17-7-8-19-16(15-17)9-10-21(27-19)11-13-22(14-12-21)28(24,25)18-5-3-2-4-6-18;23-19(21-24)16-6-7-18-15(14-16)8-9-20(27-18)10-12-22(13-11-20)28(25,26)17-4-2-1-3-5-17;1-18-14(17)12-2-3-13-11(10-12)4-5-15(19-13)6-8-16-9-7-15/h7-8,15,18H,2-6,9-14H2,1H3;6-7,14,17,24H,1-5,8-13H2,(H,21,23);2-3,10,16H,4-9H2,1H3.
What are the key properties of 1'-cyclohexylsulfonyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxamide;methyl 1'-cyclohexylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate?
1'-cyclohexylsulfonyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxamide;methyl 1'-cyclohexylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate has a molecular weight of 1077.37 g/mol, XLogP of 7.84, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyclohexylsulfonyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxamide;methyl 1'-cyclohexylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboxylate is sourced from PubChem (CID 159524022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).