N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-ylquinoline-4-carboxamide

C23H17N3O3 — CID 5072965

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-ylquinoline-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccn2)nc2ccccc12
InChIInChI=1S/C23H17N3O3/c27-23(25-13-15-8-9-21-22(11-15)29-14-28-21)17-12-20(19-7-3-4-10-24-19)26-18-6-2-1-5-16(17)18/h1-12H,13-14H2,(H,25,27)
InChIKeyLAOLEABXIJLFMX-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.96
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-ylquinoline-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-ylquinoline-4-carboxamide (PubChem CID 5072965) has the molecular formula C23H17N3O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-ylquinoline-4-carboxamide
PubChem CID5072965
Molecular FormulaC23H17N3O3
Molecular Weight383.41 g/mol
Exact Mass383.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-ylquinoline-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccn2)nc2ccccc12
InChIInChI=1S/C23H17N3O3/c27-23(25-13-15-8-9-21-22(11-15)29-14-28-21)17-12-20(19-7-3-4-10-24-19)26-18-6-2-1-5-16(17)18/h1-12H,13-14H2,(H,25,27)
InChIKeyLAOLEABXIJLFMX-UHFFFAOYSA-N
XLogP3.96
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-ylquinoline-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-ylquinoline-4-carboxamide (CID 5072965) is N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-ylquinoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-ylquinoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-ylquinoline-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccn2)nc2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-ylquinoline-4-carboxamide?
The InChIKey is LAOLEABXIJLFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3/c27-23(25-13-15-8-9-21-22(11-15)29-14-28-21)17-12-20(19-7-3-4-10-24-19)26-18-6-2-1-5-16(17)18/h1-12H,13-14H2,(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-ylquinoline-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-ylquinoline-4-carboxamide has a molecular weight of 383.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 5072965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).