N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide

C25H28N2O6 — CID 23555607

IUPACN-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide
SMILESCCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)n(C)c12
InChIInChI=1S/C25H28N2O6/c1-4-5-6-11-31-23-20(30-3)10-8-17-13-18(25(29)27(2)22(17)23)24(28)26-14-16-7-9-19-21(12-16)33-15-32-19/h7-10,12-13H,4-6,11,14-15H2,1-3H3,(H,26,28)
InChIKeyMMLIICXIFXSGQA-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.77
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide (PubChem CID 23555607) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide
PubChem CID23555607
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide
SMILESCCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)n(C)c12
InChIInChI=1S/C25H28N2O6/c1-4-5-6-11-31-23-20(30-3)10-8-17-13-18(25(29)27(2)22(17)23)24(28)26-14-16-7-9-19-21(12-16)33-15-32-19/h7-10,12-13H,4-6,11,14-15H2,1-3H3,(H,26,28)
InChIKeyMMLIICXIFXSGQA-UHFFFAOYSA-N
XLogP3.77
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide (CID 23555607) is N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide is CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)n(C)c12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide?
The InChIKey is MMLIICXIFXSGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-4-5-6-11-31-23-20(30-3)10-8-17-13-18(25(29)27(2)22(17)23)24(28)26-14-16-7-9-19-21(12-16)33-15-32-19/h7-10,12-13H,4-6,11,14-15H2,1-3H3,(H,26,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide is sourced from PubChem (CID 23555607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).