N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide

C25H29N3O5 — CID 86279207

IUPACN-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCOc1cc2[nH]c(=O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(O)c2cc1OC
InChIInChI=1S/C25H29N3O5/c1-32-20-12-18-19(13-21(20)33-2)27-25(31)22(23(18)29)24(30)26-14-16-8-10-28(11-9-16)15-17-6-4-3-5-7-17/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,26,30)(H2,27,29,31)
InChIKeyMPCFYBGGGLVQEC-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.89
Rot. Bonds7

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

N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide (PubChem CID 86279207) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide
PubChem CID86279207
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC NameN-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCOc1cc2[nH]c(=O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(O)c2cc1OC
InChIInChI=1S/C25H29N3O5/c1-32-20-12-18-19(13-21(20)33-2)27-25(31)22(23(18)29)24(30)26-14-16-8-10-28(11-9-16)15-17-6-4-3-5-7-17/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,26,30)(H2,27,29,31)
InChIKeyMPCFYBGGGLVQEC-UHFFFAOYSA-N
XLogP2.89
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide (CID 86279207) is N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide is COc1cc2[nH]c(=O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(O)c2cc1OC.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide?
The InChIKey is MPCFYBGGGLVQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-32-20-12-18-19(13-21(20)33-2)27-25(31)22(23(18)29)24(30)26-14-16-8-10-28(11-9-16)15-17-6-4-3-5-7-17/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,26,30)(H2,27,29,31).
What are the key properties of N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide?
N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide has a molecular weight of 451.52 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 86279207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).