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

C24H27N3O5 — CID 90654550

IUPACN-[(1-benzylpiperidin-4-yl)methyl]-4,6,7-trihydroxy-1-methyl-2-oxoquinoline-3-carboxamide
SMILESCn1c(=O)c(C(=O)NCC2CCN(Cc3ccccc3)CC2)c(O)c2cc(O)c(O)cc21
InChIInChI=1S/C24H27N3O5/c1-26-18-12-20(29)19(28)11-17(18)22(30)21(24(26)32)23(31)25-13-15-7-9-27(10-8-15)14-16-5-3-2-4-6-16/h2-6,11-12,15,28-30H,7-10,13-14H2,1H3,(H,25,31)
InChIKeyFLPROBFPVXCIRQ-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.30
Rot. Bonds5

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

N-[(1-benzylpiperidin-4-yl)methyl]-4,6,7-trihydroxy-1-methyl-2-oxoquinoline-3-carboxamide (PubChem CID 90654550) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)methyl]-4,6,7-trihydroxy-1-methyl-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)methyl]-4,6,7-trihydroxy-1-methyl-2-oxoquinoline-3-carboxamide
PubChem CID90654550
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC NameN-[(1-benzylpiperidin-4-yl)methyl]-4,6,7-trihydroxy-1-methyl-2-oxoquinoline-3-carboxamide
SMILESCn1c(=O)c(C(=O)NCC2CCN(Cc3ccccc3)CC2)c(O)c2cc(O)c(O)cc21
InChIInChI=1S/C24H27N3O5/c1-26-18-12-20(29)19(28)11-17(18)22(30)21(24(26)32)23(31)25-13-15-7-9-27(10-8-15)14-16-5-3-2-4-6-16/h2-6,11-12,15,28-30H,7-10,13-14H2,1H3,(H,25,31)
InChIKeyFLPROBFPVXCIRQ-UHFFFAOYSA-N
XLogP2.30
TPSA115.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]-4,6,7-trihydroxy-1-methyl-2-oxoquinoline-3-carboxamide?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-4,6,7-trihydroxy-1-methyl-2-oxoquinoline-3-carboxamide (CID 90654550) is N-[(1-benzylpiperidin-4-yl)methyl]-4,6,7-trihydroxy-1-methyl-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)methyl]-4,6,7-trihydroxy-1-methyl-2-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)methyl]-4,6,7-trihydroxy-1-methyl-2-oxoquinoline-3-carboxamide is Cn1c(=O)c(C(=O)NCC2CCN(Cc3ccccc3)CC2)c(O)c2cc(O)c(O)cc21.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)methyl]-4,6,7-trihydroxy-1-methyl-2-oxoquinoline-3-carboxamide?
The InChIKey is FLPROBFPVXCIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-26-18-12-20(29)19(28)11-17(18)22(30)21(24(26)32)23(31)25-13-15-7-9-27(10-8-15)14-16-5-3-2-4-6-16/h2-6,11-12,15,28-30H,7-10,13-14H2,1H3,(H,25,31).
What are the key properties of N-[(1-benzylpiperidin-4-yl)methyl]-4,6,7-trihydroxy-1-methyl-2-oxoquinoline-3-carboxamide?
N-[(1-benzylpiperidin-4-yl)methyl]-4,6,7-trihydroxy-1-methyl-2-oxoquinoline-3-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 2.30, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)methyl]-4,6,7-trihydroxy-1-methyl-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 90654550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).