[2-(azetidin-3-ylmethyl)-8-ethylidene-3H-isoquinolin-7-ylidene]-(2-methoxyethylamino)methanolate

C19H26N3O2- — CID 123967374

IUPAC[2-(azetidin-3-ylmethyl)-8-ethylidene-3H-isoquinolin-7-ylidene]-(2-methoxyethylamino)methanolate
SMILESCC=c1c(=C([O-])NCCOC)ccc2c1=CN(CC1CNC1)CC=2
InChIInChI=1S/C19H27N3O2/c1-3-16-17(19(23)21-7-9-24-2)5-4-15-6-8-22(13-18(15)16)12-14-10-20-11-14/h3-6,13-14,20-21,23H,7-12H2,1-2H3/p-1
InChIKeyHMBNGCZEBMSVGB-UHFFFAOYSA-M
MW328.44 g/mol
LogP-2.80
Rot. Bonds6

About [2-(azetidin-3-ylmethyl)-8-ethylidene-3H-isoquinolin-7-ylidene]-(2-methoxyethylamino)methanolate

[2-(azetidin-3-ylmethyl)-8-ethylidene-3H-isoquinolin-7-ylidene]-(2-methoxyethylamino)methanolate (PubChem CID 123967374) has the molecular formula C19H26N3O2- and a molecular weight of 328.44 g/mol. Its IUPAC name is [2-(azetidin-3-ylmethyl)-8-ethylidene-3H-isoquinolin-7-ylidene]-(2-methoxyethylamino)methanolate.

Molecular Properties

Compound Name[2-(azetidin-3-ylmethyl)-8-ethylidene-3H-isoquinolin-7-ylidene]-(2-methoxyethylamino)methanolate
PubChem CID123967374
Molecular FormulaC19H26N3O2-
Molecular Weight328.44 g/mol
Exact Mass328.20
IUPAC Name[2-(azetidin-3-ylmethyl)-8-ethylidene-3H-isoquinolin-7-ylidene]-(2-methoxyethylamino)methanolate
SMILESCC=c1c(=C([O-])NCCOC)ccc2c1=CN(CC1CNC1)CC=2
InChIInChI=1S/C19H27N3O2/c1-3-16-17(19(23)21-7-9-24-2)5-4-15-6-8-22(13-18(15)16)12-14-10-20-11-14/h3-6,13-14,20-21,23H,7-12H2,1-2H3/p-1
InChIKeyHMBNGCZEBMSVGB-UHFFFAOYSA-M
XLogP-2.80
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 5-2.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-8-ethylidene-3H-isoquinolin-7-ylidene]-(2-methoxyethylamino)methanolate?
The IUPAC name of [2-(azetidin-3-ylmethyl)-8-ethylidene-3H-isoquinolin-7-ylidene]-(2-methoxyethylamino)methanolate (CID 123967374) is [2-(azetidin-3-ylmethyl)-8-ethylidene-3H-isoquinolin-7-ylidene]-(2-methoxyethylamino)methanolate.
What is the SMILES notation for [2-(azetidin-3-ylmethyl)-8-ethylidene-3H-isoquinolin-7-ylidene]-(2-methoxyethylamino)methanolate?
The canonical SMILES for [2-(azetidin-3-ylmethyl)-8-ethylidene-3H-isoquinolin-7-ylidene]-(2-methoxyethylamino)methanolate is CC=c1c(=C([O-])NCCOC)ccc2c1=CN(CC1CNC1)CC=2.
What is the InChIKey of [2-(azetidin-3-ylmethyl)-8-ethylidene-3H-isoquinolin-7-ylidene]-(2-methoxyethylamino)methanolate?
The InChIKey is HMBNGCZEBMSVGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H27N3O2/c1-3-16-17(19(23)21-7-9-24-2)5-4-15-6-8-22(13-18(15)16)12-14-10-20-11-14/h3-6,13-14,20-21,23H,7-12H2,1-2H3/p-1.
What are the key properties of [2-(azetidin-3-ylmethyl)-8-ethylidene-3H-isoquinolin-7-ylidene]-(2-methoxyethylamino)methanolate?
[2-(azetidin-3-ylmethyl)-8-ethylidene-3H-isoquinolin-7-ylidene]-(2-methoxyethylamino)methanolate has a molecular weight of 328.44 g/mol, XLogP of -2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azetidin-3-ylmethyl)-8-ethylidene-3H-isoquinolin-7-ylidene]-(2-methoxyethylamino)methanolate is sourced from PubChem (CID 123967374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).