1-(2-aminoethyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one

C13H15N3O — CID 24764972

IUPAC1-(2-aminoethyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one
SMILESNCCc1c[nH]c2ccc3c(c12)CCNC3=O
InChIInChI=1S/C13H15N3O/c14-5-3-8-7-16-11-2-1-10-9(12(8)11)4-6-15-13(10)17/h1-2,7,16H,3-6,14H2,(H,15,17)
InChIKeyAFJVHLMQYGQCRU-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.95
Rot. Bonds2

About 1-(2-aminoethyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one

1-(2-aminoethyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one (PubChem CID 24764972) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one.

Molecular Properties

Compound Name1-(2-aminoethyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one
PubChem CID24764972
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-(2-aminoethyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one
SMILESNCCc1c[nH]c2ccc3c(c12)CCNC3=O
InChIInChI=1S/C13H15N3O/c14-5-3-8-7-16-11-2-1-10-9(12(8)11)4-6-15-13(10)17/h1-2,7,16H,3-6,14H2,(H,15,17)
InChIKeyAFJVHLMQYGQCRU-UHFFFAOYSA-N
XLogP0.95
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one?
The IUPAC name of 1-(2-aminoethyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one (CID 24764972) is 1-(2-aminoethyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one.
What is the SMILES notation for 1-(2-aminoethyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one?
The canonical SMILES for 1-(2-aminoethyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one is NCCc1c[nH]c2ccc3c(c12)CCNC3=O.
What is the InChIKey of 1-(2-aminoethyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one?
The InChIKey is AFJVHLMQYGQCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c14-5-3-8-7-16-11-2-1-10-9(12(8)11)4-6-15-13(10)17/h1-2,7,16H,3-6,14H2,(H,15,17).
What are the key properties of 1-(2-aminoethyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one?
1-(2-aminoethyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one has a molecular weight of 229.28 g/mol, XLogP of 0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one is sourced from PubChem (CID 24764972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).