1-(1,3-benzodioxol-5-ylmethylamino)isoquinoline-5-carboxamide

C18H15N3O3 — CID 164611759

IUPAC1-(1,3-benzodioxol-5-ylmethylamino)isoquinoline-5-carboxamide
SMILESNC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)nccc12
InChIInChI=1S/C18H15N3O3/c19-17(22)13-2-1-3-14-12(13)6-7-20-18(14)21-9-11-4-5-15-16(8-11)24-10-23-15/h1-8H,9-10H2,(H2,19,22)(H,20,21)
InChIKeyIWWFHNSLKXNOBM-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.67
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethylamino)isoquinoline-5-carboxamide

1-(1,3-benzodioxol-5-ylmethylamino)isoquinoline-5-carboxamide (PubChem CID 164611759) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethylamino)isoquinoline-5-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethylamino)isoquinoline-5-carboxamide
PubChem CID164611759
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethylamino)isoquinoline-5-carboxamide
SMILESNC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)nccc12
InChIInChI=1S/C18H15N3O3/c19-17(22)13-2-1-3-14-12(13)6-7-20-18(14)21-9-11-4-5-15-16(8-11)24-10-23-15/h1-8H,9-10H2,(H2,19,22)(H,20,21)
InChIKeyIWWFHNSLKXNOBM-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 1-(1,3-benzodioxol-5-ylmethylamino)isoquinoline-5-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethylamino)isoquinoline-5-carboxamide (CID 164611759) is 1-(1,3-benzodioxol-5-ylmethylamino)isoquinoline-5-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethylamino)isoquinoline-5-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethylamino)isoquinoline-5-carboxamide is NC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)nccc12.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethylamino)isoquinoline-5-carboxamide?
The InChIKey is IWWFHNSLKXNOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c19-17(22)13-2-1-3-14-12(13)6-7-20-18(14)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 1-(1,3-benzodioxol-5-ylmethylamino)isoquinoline-5-carboxamide?
1-(1,3-benzodioxol-5-ylmethylamino)isoquinoline-5-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 1-(1,3-benzodioxol-5-ylmethylamino)isoquinoline-5-carboxamide is sourced from PubChem (CID 164611759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).