N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-2-oxo-1-[(3,4,5-trihydroxyphenyl)methyl]quinoline-3-carboxamide

C30H31N3O6 — CID 90654555

IUPACN-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-2-oxo-1-[(3,4,5-trihydroxyphenyl)methyl]quinoline-3-carboxamide
SMILESO=C(NCC1CCN(Cc2ccccc2)CC1)c1c(O)c2ccccc2n(Cc2cc(O)c(O)c(O)c2)c1=O
InChIInChI=1S/C30H31N3O6/c34-24-14-21(15-25(35)28(24)37)18-33-23-9-5-4-8-22(23)27(36)26(30(33)39)29(38)31-16-19-10-12-32(13-11-19)17-20-6-2-1-3-7-20/h1-9,14-15,19,34-37H,10-13,16-18H2,(H,31,38)
InChIKeyXVKJCTWYDZVTND-UHFFFAOYSA-N
MW529.59 g/mol
LogP3.51
Rot. Bonds7

About N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-2-oxo-1-[(3,4,5-trihydroxyphenyl)methyl]quinoline-3-carboxamide

N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-2-oxo-1-[(3,4,5-trihydroxyphenyl)methyl]quinoline-3-carboxamide (PubChem CID 90654555) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-2-oxo-1-[(3,4,5-trihydroxyphenyl)methyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-2-oxo-1-[(3,4,5-trihydroxyphenyl)methyl]quinoline-3-carboxamide
PubChem CID90654555
Molecular FormulaC30H31N3O6
Molecular Weight529.59 g/mol
Exact Mass529.22
IUPAC NameN-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-2-oxo-1-[(3,4,5-trihydroxyphenyl)methyl]quinoline-3-carboxamide
SMILESO=C(NCC1CCN(Cc2ccccc2)CC1)c1c(O)c2ccccc2n(Cc2cc(O)c(O)c(O)c2)c1=O
InChIInChI=1S/C30H31N3O6/c34-24-14-21(15-25(35)28(24)37)18-33-23-9-5-4-8-22(23)27(36)26(30(33)39)29(38)31-16-19-10-12-32(13-11-19)17-20-6-2-1-3-7-20/h1-9,14-15,19,34-37H,10-13,16-18H2,(H,31,38)
InChIKeyXVKJCTWYDZVTND-UHFFFAOYSA-N
XLogP3.51
TPSA135.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-2-oxo-1-[(3,4,5-trihydroxyphenyl)methyl]quinoline-3-carboxamide?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-2-oxo-1-[(3,4,5-trihydroxyphenyl)methyl]quinoline-3-carboxamide (CID 90654555) is N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-2-oxo-1-[(3,4,5-trihydroxyphenyl)methyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-2-oxo-1-[(3,4,5-trihydroxyphenyl)methyl]quinoline-3-carboxamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-2-oxo-1-[(3,4,5-trihydroxyphenyl)methyl]quinoline-3-carboxamide is O=C(NCC1CCN(Cc2ccccc2)CC1)c1c(O)c2ccccc2n(Cc2cc(O)c(O)c(O)c2)c1=O.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-2-oxo-1-[(3,4,5-trihydroxyphenyl)methyl]quinoline-3-carboxamide?
The InChIKey is XVKJCTWYDZVTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6/c34-24-14-21(15-25(35)28(24)37)18-33-23-9-5-4-8-22(23)27(36)26(30(33)39)29(38)31-16-19-10-12-32(13-11-19)17-20-6-2-1-3-7-20/h1-9,14-15,19,34-37H,10-13,16-18H2,(H,31,38).
What are the key properties of N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-2-oxo-1-[(3,4,5-trihydroxyphenyl)methyl]quinoline-3-carboxamide?
N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-2-oxo-1-[(3,4,5-trihydroxyphenyl)methyl]quinoline-3-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 3.51, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-2-oxo-1-[(3,4,5-trihydroxyphenyl)methyl]quinoline-3-carboxamide is sourced from PubChem (CID 90654555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).