1'-(cyclobutylmethyl)-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;1'-(cyclobutylmethyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylic acid;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate

C53H64N4O9 — CID 159222864

IUPAC1'-(cyclobutylmethyl)-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;1'-(cyclobutylmethyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylic acid;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC1(CNC(=O)C1)C2.O=C(NO)c1ccc2c(c1)CCC1(CC(=O)N(CC3CCC3)C1)C2.O=C(O)c1ccc2c(c1)CCC1(CC(=O)N(CC3CCC3)C1)C2
InChIInChI=1S/C19H24N2O3.C19H23NO3.C15H17NO3/c22-17-10-19(12-21(17)11-13-2-1-3-13)7-6-14-8-15(18(23)20-24)4-5-16(14)9-19;21-17-10-19(12-20(17)11-13-2-1-3-13)7-6-14-8-15(18(22)23)4-5-16(14)9-19;1-19-14(18)11-2-3-12-7-15(5-4-10(12)6-11)8-13(17)16-9-15/h4-5,8,13,24H,1-3,6-7,9-12H2,(H,20,23);4-5,8,13H,1-3,6-7,9-12H2,(H,22,23);2-3,6H,4-5,7-9H2,1H3,(H,16,17)
InChIKeyKRXLSKSYCGGDSU-UHFFFAOYSA-N
MW901.11 g/mol
LogP6.67
Rot. Bonds7

About 1'-(cyclobutylmethyl)-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;1'-(cyclobutylmethyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylic acid;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate

1'-(cyclobutylmethyl)-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;1'-(cyclobutylmethyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylic acid;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate (PubChem CID 159222864) has the molecular formula C53H64N4O9 and a molecular weight of 901.11 g/mol. Its IUPAC name is 1'-(cyclobutylmethyl)-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;1'-(cyclobutylmethyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylic acid;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate.

Molecular Properties

Compound Name1'-(cyclobutylmethyl)-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;1'-(cyclobutylmethyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylic acid;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate
PubChem CID159222864
Molecular FormulaC53H64N4O9
Molecular Weight901.11 g/mol
Exact Mass900.47
IUPAC Name1'-(cyclobutylmethyl)-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;1'-(cyclobutylmethyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylic acid;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC1(CNC(=O)C1)C2.O=C(NO)c1ccc2c(c1)CCC1(CC(=O)N(CC3CCC3)C1)C2.O=C(O)c1ccc2c(c1)CCC1(CC(=O)N(CC3CCC3)C1)C2
InChIInChI=1S/C19H24N2O3.C19H23NO3.C15H17NO3/c22-17-10-19(12-21(17)11-13-2-1-3-13)7-6-14-8-15(18(23)20-24)4-5-16(14)9-19;21-17-10-19(12-20(17)11-13-2-1-3-13)7-6-14-8-15(18(22)23)4-5-16(14)9-19;1-19-14(18)11-2-3-12-7-15(5-4-10(12)6-11)8-13(17)16-9-15/h4-5,8,13,24H,1-3,6-7,9-12H2,(H,20,23);4-5,8,13H,1-3,6-7,9-12H2,(H,22,23);2-3,6H,4-5,7-9H2,1H3,(H,16,17)
InChIKeyKRXLSKSYCGGDSU-UHFFFAOYSA-N
XLogP6.67
TPSA182.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.11
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1'-(cyclobutylmethyl)-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;1'-(cyclobutylmethyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylic acid;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclobutylmethyl)-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;1'-(cyclobutylmethyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylic acid;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate?
The IUPAC name of 1'-(cyclobutylmethyl)-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;1'-(cyclobutylmethyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylic acid;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate (CID 159222864) is 1'-(cyclobutylmethyl)-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;1'-(cyclobutylmethyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylic acid;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate.
What is the SMILES notation for 1'-(cyclobutylmethyl)-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;1'-(cyclobutylmethyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylic acid;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate?
The canonical SMILES for 1'-(cyclobutylmethyl)-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;1'-(cyclobutylmethyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylic acid;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate is COC(=O)c1ccc2c(c1)CCC1(CNC(=O)C1)C2.O=C(NO)c1ccc2c(c1)CCC1(CC(=O)N(CC3CCC3)C1)C2.O=C(O)c1ccc2c(c1)CCC1(CC(=O)N(CC3CCC3)C1)C2.
What is the InChIKey of 1'-(cyclobutylmethyl)-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;1'-(cyclobutylmethyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylic acid;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate?
The InChIKey is KRXLSKSYCGGDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3.C19H23NO3.C15H17NO3/c22-17-10-19(12-21(17)11-13-2-1-3-13)7-6-14-8-15(18(23)20-24)4-5-16(14)9-19;21-17-10-19(12-20(17)11-13-2-1-3-13)7-6-14-8-15(18(22)23)4-5-16(14)9-19;1-19-14(18)11-2-3-12-7-15(5-4-10(12)6-11)8-13(17)16-9-15/h4-5,8,13,24H,1-3,6-7,9-12H2,(H,20,23);4-5,8,13H,1-3,6-7,9-12H2,(H,22,23);2-3,6H,4-5,7-9H2,1H3,(H,16,17).
What are the key properties of 1'-(cyclobutylmethyl)-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;1'-(cyclobutylmethyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylic acid;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate?
1'-(cyclobutylmethyl)-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;1'-(cyclobutylmethyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylic acid;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate has a molecular weight of 901.11 g/mol, XLogP of 6.67, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclobutylmethyl)-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;1'-(cyclobutylmethyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylic acid;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate is sourced from PubChem (CID 159222864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).