6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxo-N-phenyl-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-2'-carboxamide

C31H31N3O5 — CID 87208959

IUPAC6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxo-N-phenyl-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-2'-carboxamide
SMILESO=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccc3)C(C(=O)Nc3ccccc3)C1)O2)NO
InChIInChI=1S/C31H31N3O5/c35-27-21-31(39-28-13-11-23(19-25(27)28)12-14-29(36)33-38)16-18-34(17-15-22-7-3-1-4-8-22)26(20-31)30(37)32-24-9-5-2-6-10-24/h1-14,19,26,38H,15-18,20-21H2,(H,32,37)(H,33,36)/b14-12+
InChIKeyVTLNAQLNTWGWBW-WYMLVPIESA-N
MW525.61 g/mol
LogP4.26
Rot. Bonds7

About 6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxo-N-phenyl-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-2'-carboxamide

6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxo-N-phenyl-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-2'-carboxamide (PubChem CID 87208959) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxo-N-phenyl-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-2'-carboxamide.

Molecular Properties

Compound Name6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxo-N-phenyl-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-2'-carboxamide
PubChem CID87208959
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxo-N-phenyl-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-2'-carboxamide
SMILESO=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccc3)C(C(=O)Nc3ccccc3)C1)O2)NO
InChIInChI=1S/C31H31N3O5/c35-27-21-31(39-28-13-11-23(19-25(27)28)12-14-29(36)33-38)16-18-34(17-15-22-7-3-1-4-8-22)26(20-31)30(37)32-24-9-5-2-6-10-24/h1-14,19,26,38H,15-18,20-21H2,(H,32,37)(H,33,36)/b14-12+
InChIKeyVTLNAQLNTWGWBW-WYMLVPIESA-N
XLogP4.26
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxo-N-phenyl-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-2'-carboxamide?
The IUPAC name of 6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxo-N-phenyl-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-2'-carboxamide (CID 87208959) is 6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxo-N-phenyl-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-2'-carboxamide.
What is the SMILES notation for 6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxo-N-phenyl-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-2'-carboxamide?
The canonical SMILES for 6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxo-N-phenyl-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-2'-carboxamide is O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccc3)C(C(=O)Nc3ccccc3)C1)O2)NO.
What is the InChIKey of 6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxo-N-phenyl-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-2'-carboxamide?
The InChIKey is VTLNAQLNTWGWBW-WYMLVPIESA-N. The full InChI is InChI=1S/C31H31N3O5/c35-27-21-31(39-28-13-11-23(19-25(27)28)12-14-29(36)33-38)16-18-34(17-15-22-7-3-1-4-8-22)26(20-31)30(37)32-24-9-5-2-6-10-24/h1-14,19,26,38H,15-18,20-21H2,(H,32,37)(H,33,36)/b14-12+.
What are the key properties of 6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxo-N-phenyl-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-2'-carboxamide?
6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxo-N-phenyl-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-2'-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxo-N-phenyl-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-2'-carboxamide is sourced from PubChem (CID 87208959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).