1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate

C43H49N3O4 — CID 157115819

IUPAC1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate
SMILESCOC(=O)c1cccc2c1CC1(CCN(Cc3ccccc3)CC1)C2.O=C(NO)c1cccc2c1CC1(CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C22H25NO2.C21H24N2O2/c1-25-21(24)19-9-5-8-18-14-22(15-20(18)19)10-12-23(13-11-22)16-17-6-3-2-4-7-17;24-20(22-25)18-8-4-7-17-13-21(14-19(17)18)9-11-23(12-10-21)15-16-5-2-1-3-6-16/h2-9H,10-16H2,1H3;1-8,25H,9-15H2,(H,22,24)
InChIKeyAHJVCYSONGEQAK-UHFFFAOYSA-N
MW671.88 g/mol
LogP7.04
Rot. Bonds6

About 1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate

1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate (PubChem CID 157115819) has the molecular formula C43H49N3O4 and a molecular weight of 671.88 g/mol. Its IUPAC name is 1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate.

Molecular Properties

Compound Name1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate
PubChem CID157115819
Molecular FormulaC43H49N3O4
Molecular Weight671.88 g/mol
Exact Mass671.37
IUPAC Name1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate
SMILESCOC(=O)c1cccc2c1CC1(CCN(Cc3ccccc3)CC1)C2.O=C(NO)c1cccc2c1CC1(CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C22H25NO2.C21H24N2O2/c1-25-21(24)19-9-5-8-18-14-22(15-20(18)19)10-12-23(13-11-22)16-17-6-3-2-4-7-17;24-20(22-25)18-8-4-7-17-13-21(14-19(17)18)9-11-23(12-10-21)15-16-5-2-1-3-6-16/h2-9H,10-16H2,1H3;1-8,25H,9-15H2,(H,22,24)
InChIKeyAHJVCYSONGEQAK-UHFFFAOYSA-N
XLogP7.04
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.88
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxamide;methyl 2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate;methyl spiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate;methyl 2'-sulfanylidenespiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate;methyl 1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate
CID 167629186
1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)ethanone
CID 155899632
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
CID 3235224
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
2-(9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecan-3-yl)acetic acid
CID 23435738
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
methyl 1-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylate
CID 164519909
methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate
CID 139295722
methyl 2-benzylindazole-4-carboxylate
CID 90133630
methyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)butanoate
CID 62394914

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate?
The IUPAC name of 1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate (CID 157115819) is 1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate.
What is the SMILES notation for 1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate?
The canonical SMILES for 1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate is COC(=O)c1cccc2c1CC1(CCN(Cc3ccccc3)CC1)C2.O=C(NO)c1cccc2c1CC1(CCN(Cc3ccccc3)CC1)C2.
What is the InChIKey of 1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate?
The InChIKey is AHJVCYSONGEQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2.C21H24N2O2/c1-25-21(24)19-9-5-8-18-14-22(15-20(18)19)10-12-23(13-11-22)16-17-6-3-2-4-7-17;24-20(22-25)18-8-4-7-17-13-21(14-19(17)18)9-11-23(12-10-21)15-16-5-2-1-3-6-16/h2-9H,10-16H2,1H3;1-8,25H,9-15H2,(H,22,24).
What are the key properties of 1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate?
1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate has a molecular weight of 671.88 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate is sourced from PubChem (CID 157115819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).