11-(2-methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile

C19H20N4O — CID 3157187

IUPAC11-(2-methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
SMILESCOCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2
InChIInChI=1S/C19H20N4O/c1-24-11-10-21-18-14-7-3-2-6-13(14)15(12-20)19-22-16-8-4-5-9-17(16)23(18)19/h4-5,8-9,21H,2-3,6-7,10-11H2,1H3
InChIKeyRJORMKYXSIXSDK-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.30
Rot. Bonds4

About 11-(2-methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile

11-(2-methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile (PubChem CID 3157187) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 11-(2-methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name11-(2-methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
PubChem CID3157187
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name11-(2-methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
SMILESCOCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2
InChIInChI=1S/C19H20N4O/c1-24-11-10-21-18-14-7-3-2-6-13(14)15(12-20)19-22-16-8-4-5-9-17(16)23(18)19/h4-5,8-9,21H,2-3,6-7,10-11H2,1H3
InChIKeyRJORMKYXSIXSDK-UHFFFAOYSA-N
XLogP3.30
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
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 11-(2-methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The IUPAC name of 11-(2-methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile (CID 3157187) is 11-(2-methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile.
What is the SMILES notation for 11-(2-methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The canonical SMILES for 11-(2-methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile is COCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2.
What is the InChIKey of 11-(2-methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The InChIKey is RJORMKYXSIXSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-24-11-10-21-18-14-7-3-2-6-13(14)15(12-20)19-22-16-8-4-5-9-17(16)23(18)19/h4-5,8-9,21H,2-3,6-7,10-11H2,1H3.
What are the key properties of 11-(2-methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
11-(2-methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile has a molecular weight of 320.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile is sourced from PubChem (CID 3157187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).