N-(1,3-benzodioxol-5-ylmethyl)-8-hydroxyquinoline-7-carboxamide

C18H14N2O4 — CID 18345044

IUPACN-(1,3-benzodioxol-5-ylmethyl)-8-hydroxyquinoline-7-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2cccnc2c1O
InChIInChI=1S/C18H14N2O4/c21-17-13(5-4-12-2-1-7-19-16(12)17)18(22)20-9-11-3-6-14-15(8-11)24-10-23-14/h1-8,21H,9-10H2,(H,20,22)
InChIKeyNJWSMYUDHKPWLL-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.60
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-8-hydroxyquinoline-7-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-8-hydroxyquinoline-7-carboxamide (PubChem CID 18345044) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-8-hydroxyquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-8-hydroxyquinoline-7-carboxamide
PubChem CID18345044
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-8-hydroxyquinoline-7-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2cccnc2c1O
InChIInChI=1S/C18H14N2O4/c21-17-13(5-4-12-2-1-7-19-16(12)17)18(22)20-9-11-3-6-14-15(8-11)24-10-23-14/h1-8,21H,9-10H2,(H,20,22)
InChIKeyNJWSMYUDHKPWLL-UHFFFAOYSA-N
XLogP2.60
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-8-hydroxyquinoline-7-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-8-hydroxyquinoline-7-carboxamide (CID 18345044) is N-(1,3-benzodioxol-5-ylmethyl)-8-hydroxyquinoline-7-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-8-hydroxyquinoline-7-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-8-hydroxyquinoline-7-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc2cccnc2c1O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-8-hydroxyquinoline-7-carboxamide?
The InChIKey is NJWSMYUDHKPWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c21-17-13(5-4-12-2-1-7-19-16(12)17)18(22)20-9-11-3-6-14-15(8-11)24-10-23-14/h1-8,21H,9-10H2,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-8-hydroxyquinoline-7-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-8-hydroxyquinoline-7-carboxamide has a molecular weight of 322.32 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-8-hydroxyquinoline-7-carboxamide is sourced from PubChem (CID 18345044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).