4-(1,3-benzodioxol-5-ylmethylamino)quinoline-8-carboxamide

C18H15N3O3 — CID 66763204

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)quinoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)ccnc12
InChIInChI=1S/C18H15N3O3/c19-18(22)13-3-1-2-12-14(6-7-20-17(12)13)21-9-11-4-5-15-16(8-11)24-10-23-15/h1-8H,9-10H2,(H2,19,22)(H,20,21)
InChIKeyIUJLVKHXNQQZGT-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.67
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethylamino)quinoline-8-carboxamide

4-(1,3-benzodioxol-5-ylmethylamino)quinoline-8-carboxamide (PubChem CID 66763204) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)quinoline-8-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)quinoline-8-carboxamide
PubChem CID66763204
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)quinoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)ccnc12
InChIInChI=1S/C18H15N3O3/c19-18(22)13-3-1-2-12-14(6-7-20-17(12)13)21-9-11-4-5-15-16(8-11)24-10-23-15/h1-8H,9-10H2,(H2,19,22)(H,20,21)
InChIKeyIUJLVKHXNQQZGT-UHFFFAOYSA-N
XLogP2.67
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)quinoline-8-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)quinoline-8-carboxamide (CID 66763204) is 4-(1,3-benzodioxol-5-ylmethylamino)quinoline-8-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)quinoline-8-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)quinoline-8-carboxamide is NC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)ccnc12.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)quinoline-8-carboxamide?
The InChIKey is IUJLVKHXNQQZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c19-18(22)13-3-1-2-12-14(6-7-20-17(12)13)21-9-11-4-5-15-16(8-11)24-10-23-15/h1-8H,9-10H2,(H2,19,22)(H,20,21).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)quinoline-8-carboxamide?
4-(1,3-benzodioxol-5-ylmethylamino)quinoline-8-carboxamide has a molecular weight of 321.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)quinoline-8-carboxamide is sourced from PubChem (CID 66763204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).