2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide

C18H25N3O2 — CID 123284524

IUPAC2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1C)=CN(CC1CNC1)CC=2
InChIInChI=1S/C18H25N3O2/c1-13-16(18(22)20-6-8-23-2)4-3-15-5-7-21(12-17(13)15)11-14-9-19-10-14/h3-5,12,14,19H,6-11H2,1-2H3,(H,20,22)
InChIKeyZLOGQYLSQCKMFO-UHFFFAOYSA-N
MW315.42 g/mol
LogP-0.58
Rot. Bonds6

About 2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide

2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide (PubChem CID 123284524) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide
PubChem CID123284524
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1C)=CN(CC1CNC1)CC=2
InChIInChI=1S/C18H25N3O2/c1-13-16(18(22)20-6-8-23-2)4-3-15-5-7-21(12-17(13)15)11-14-9-19-10-14/h3-5,12,14,19H,6-11H2,1-2H3,(H,20,22)
InChIKeyZLOGQYLSQCKMFO-UHFFFAOYSA-N
XLogP-0.58
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide?
The IUPAC name of 2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide (CID 123284524) is 2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide is COCCNC(=O)c1ccc2c(c1C)=CN(CC1CNC1)CC=2.
What is the InChIKey of 2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide?
The InChIKey is ZLOGQYLSQCKMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-13-16(18(22)20-6-8-23-2)4-3-15-5-7-21(12-17(13)15)11-14-9-19-10-14/h3-5,12,14,19H,6-11H2,1-2H3,(H,20,22).
What are the key properties of 2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide?
2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide has a molecular weight of 315.42 g/mol, XLogP of -0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide is sourced from PubChem (CID 123284524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).