1-benzyl-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxamide

C32H35N3O5 — CID 90654551

IUPAC1-benzyl-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxamide
SMILESCOc1cc2c(O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(=O)n(Cc3ccccc3)c2cc1OC
InChIInChI=1S/C32H35N3O5/c1-39-27-17-25-26(18-28(27)40-2)35(21-24-11-7-4-8-12-24)32(38)29(30(25)36)31(37)33-19-22-13-15-34(16-14-22)20-23-9-5-3-6-10-23/h3-12,17-18,22,36H,13-16,19-21H2,1-2H3,(H,33,37)
InChIKeyWORHDPUHGADSMT-UHFFFAOYSA-N
MW541.65 g/mol
LogP4.41
Rot. Bonds9

About 1-benzyl-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxamide

1-benzyl-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxamide (PubChem CID 90654551) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is 1-benzyl-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxamide
PubChem CID90654551
Molecular FormulaC32H35N3O5
Molecular Weight541.65 g/mol
Exact Mass541.26
IUPAC Name1-benzyl-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxamide
SMILESCOc1cc2c(O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(=O)n(Cc3ccccc3)c2cc1OC
InChIInChI=1S/C32H35N3O5/c1-39-27-17-25-26(18-28(27)40-2)35(21-24-11-7-4-8-12-24)32(38)29(30(25)36)31(37)33-19-22-13-15-34(16-14-22)20-23-9-5-3-6-10-23/h3-12,17-18,22,36H,13-16,19-21H2,1-2H3,(H,33,37)
InChIKeyWORHDPUHGADSMT-UHFFFAOYSA-N
XLogP4.41
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxamide (CID 90654551) is 1-benzyl-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxamide is COc1cc2c(O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(=O)n(Cc3ccccc3)c2cc1OC.
What is the InChIKey of 1-benzyl-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxamide?
The InChIKey is WORHDPUHGADSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-39-27-17-25-26(18-28(27)40-2)35(21-24-11-7-4-8-12-24)32(38)29(30(25)36)31(37)33-19-22-13-15-34(16-14-22)20-23-9-5-3-6-10-23/h3-12,17-18,22,36H,13-16,19-21H2,1-2H3,(H,33,37).
What are the key properties of 1-benzyl-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxamide?
1-benzyl-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 90654551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).