3-[methyl-[3-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)prop-2-ynyl]amino]propanenitrile;propanoate

C21H21N4O3- — CID 86627558

IUPAC3-[methyl-[3-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)prop-2-ynyl]amino]propanenitrile;propanoate
SMILESCCC(=O)[O-].CN(CC#Cc1ccc2[nH]c(=O)c3[nH]ccc3c2c1)CCC#N
InChIInChI=1S/C18H16N4O.C3H6O2/c1-22(11-3-8-19)10-2-4-13-5-6-16-15(12-13)14-7-9-20-17(14)18(23)21-16;1-2-3(4)5/h5-7,9,12,20H,3,10-11H2,1H3,(H,21,23);2H2,1H3,(H,4,5)/p-1
InChIKeyCZDNFZOLKNIEEJ-UHFFFAOYSA-M
MW377.42 g/mol
LogP1.35
Rot. Bonds4

About 3-[methyl-[3-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)prop-2-ynyl]amino]propanenitrile;propanoate

3-[methyl-[3-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)prop-2-ynyl]amino]propanenitrile;propanoate (PubChem CID 86627558) has the molecular formula C21H21N4O3- and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-[methyl-[3-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)prop-2-ynyl]amino]propanenitrile;propanoate.

Molecular Properties

Compound Name3-[methyl-[3-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)prop-2-ynyl]amino]propanenitrile;propanoate
PubChem CID86627558
Molecular FormulaC21H21N4O3-
Molecular Weight377.42 g/mol
Exact Mass377.16
IUPAC Name3-[methyl-[3-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)prop-2-ynyl]amino]propanenitrile;propanoate
SMILESCCC(=O)[O-].CN(CC#Cc1ccc2[nH]c(=O)c3[nH]ccc3c2c1)CCC#N
InChIInChI=1S/C18H16N4O.C3H6O2/c1-22(11-3-8-19)10-2-4-13-5-6-16-15(12-13)14-7-9-20-17(14)18(23)21-16;1-2-3(4)5/h5-7,9,12,20H,3,10-11H2,1H3,(H,21,23);2H2,1H3,(H,4,5)/p-1
InChIKeyCZDNFZOLKNIEEJ-UHFFFAOYSA-M
XLogP1.35
TPSA115.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)prop-2-ynyl]amino]propanenitrile;propanoate?
The IUPAC name of 3-[methyl-[3-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)prop-2-ynyl]amino]propanenitrile;propanoate (CID 86627558) is 3-[methyl-[3-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)prop-2-ynyl]amino]propanenitrile;propanoate.
What is the SMILES notation for 3-[methyl-[3-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)prop-2-ynyl]amino]propanenitrile;propanoate?
The canonical SMILES for 3-[methyl-[3-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)prop-2-ynyl]amino]propanenitrile;propanoate is CCC(=O)[O-].CN(CC#Cc1ccc2[nH]c(=O)c3[nH]ccc3c2c1)CCC#N.
What is the InChIKey of 3-[methyl-[3-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)prop-2-ynyl]amino]propanenitrile;propanoate?
The InChIKey is CZDNFZOLKNIEEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16N4O.C3H6O2/c1-22(11-3-8-19)10-2-4-13-5-6-16-15(12-13)14-7-9-20-17(14)18(23)21-16;1-2-3(4)5/h5-7,9,12,20H,3,10-11H2,1H3,(H,21,23);2H2,1H3,(H,4,5)/p-1.
What are the key properties of 3-[methyl-[3-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)prop-2-ynyl]amino]propanenitrile;propanoate?
3-[methyl-[3-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)prop-2-ynyl]amino]propanenitrile;propanoate has a molecular weight of 377.42 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)prop-2-ynyl]amino]propanenitrile;propanoate is sourced from PubChem (CID 86627558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).