2-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl]-N,N-dimethyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxamide

C43H45N7O7 — CID 139460050

IUPAC2-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl]-N,N-dimethyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxamide
SMILESCN(C)C(=O)N1CCC2(CC1)c1ccc(N3CCC4(CC3)c3ccccc3C(=O)N4Cc3ccc(C(=O)NO)cc3)cc1C(=O)N2Cc1ccc(C(=O)NO)cc1
InChIInChI=1S/C43H45N7O7/c1-46(2)41(55)48-23-19-43(20-24-48)36-16-15-32(25-34(36)40(54)50(43)27-29-9-13-31(14-10-29)38(52)45-57)47-21-17-42(18-22-47)35-6-4-3-5-33(35)39(53)49(42)26-28-7-11-30(12-8-28)37(51)44-56/h3-16,25,56-57H,17-24,26-27H2,1-2H3,(H,44,51)(H,45,52)
InChIKeyNTECDEMJKSIWPC-UHFFFAOYSA-N
MW771.88 g/mol
LogP4.70
Rot. Bonds7

About 2-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl]-N,N-dimethyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxamide

2-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl]-N,N-dimethyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxamide (PubChem CID 139460050) has the molecular formula C43H45N7O7 and a molecular weight of 771.88 g/mol. Its IUPAC name is 2-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl]-N,N-dimethyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name2-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl]-N,N-dimethyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxamide
PubChem CID139460050
Molecular FormulaC43H45N7O7
Molecular Weight771.88 g/mol
Exact Mass771.34
IUPAC Name2-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl]-N,N-dimethyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxamide
SMILESCN(C)C(=O)N1CCC2(CC1)c1ccc(N3CCC4(CC3)c3ccccc3C(=O)N4Cc3ccc(C(=O)NO)cc3)cc1C(=O)N2Cc1ccc(C(=O)NO)cc1
InChIInChI=1S/C43H45N7O7/c1-46(2)41(55)48-23-19-43(20-24-48)36-16-15-32(25-34(36)40(54)50(43)27-29-9-13-31(14-10-29)38(52)45-57)47-21-17-42(18-22-47)35-6-4-3-5-33(35)39(53)49(42)26-28-7-11-30(12-8-28)37(51)44-56/h3-16,25,56-57H,17-24,26-27H2,1-2H3,(H,44,51)(H,45,52)
InChIKeyNTECDEMJKSIWPC-UHFFFAOYSA-N
XLogP4.70
TPSA166.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.88
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl]-N,N-dimethyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxamide?
The IUPAC name of 2-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl]-N,N-dimethyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxamide (CID 139460050) is 2-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl]-N,N-dimethyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 2-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl]-N,N-dimethyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 2-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl]-N,N-dimethyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxamide is CN(C)C(=O)N1CCC2(CC1)c1ccc(N3CCC4(CC3)c3ccccc3C(=O)N4Cc3ccc(C(=O)NO)cc3)cc1C(=O)N2Cc1ccc(C(=O)NO)cc1.
What is the InChIKey of 2-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl]-N,N-dimethyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxamide?
The InChIKey is NTECDEMJKSIWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N7O7/c1-46(2)41(55)48-23-19-43(20-24-48)36-16-15-32(25-34(36)40(54)50(43)27-29-9-13-31(14-10-29)38(52)45-57)47-21-17-42(18-22-47)35-6-4-3-5-33(35)39(53)49(42)26-28-7-11-30(12-8-28)37(51)44-56/h3-16,25,56-57H,17-24,26-27H2,1-2H3,(H,44,51)(H,45,52).
What are the key properties of 2-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl]-N,N-dimethyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxamide?
2-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl]-N,N-dimethyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxamide has a molecular weight of 771.88 g/mol, XLogP of 4.70, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl]-N,N-dimethyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 139460050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).