2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]phenyl]acetonitrile

C23H20N4 — CID 123464625

IUPAC2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]phenyl]acetonitrile
SMILESCc1ccc2c(c1)nc(N)c1nccc(CCc3ccc(CC#N)cc3)c12
InChIInChI=1S/C23H20N4/c1-15-2-9-19-20(14-15)27-23(25)22-21(19)18(11-13-26-22)8-7-16-3-5-17(6-4-16)10-12-24/h2-6,9,11,13-14H,7-8,10H2,1H3,(H2,25,27)
InChIKeyHDFAWYBHDLSAFX-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.52
Rot. Bonds4

About 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]phenyl]acetonitrile

2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]phenyl]acetonitrile (PubChem CID 123464625) has the molecular formula C23H20N4 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]phenyl]acetonitrile
PubChem CID123464625
Molecular FormulaC23H20N4
Molecular Weight352.44 g/mol
Exact Mass352.17
IUPAC Name2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]phenyl]acetonitrile
SMILESCc1ccc2c(c1)nc(N)c1nccc(CCc3ccc(CC#N)cc3)c12
InChIInChI=1S/C23H20N4/c1-15-2-9-19-20(14-15)27-23(25)22-21(19)18(11-13-26-22)8-7-16-3-5-17(6-4-16)10-12-24/h2-6,9,11,13-14H,7-8,10H2,1H3,(H2,25,27)
InChIKeyHDFAWYBHDLSAFX-UHFFFAOYSA-N
XLogP4.52
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]phenyl]acetonitrile (CID 123464625) is 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]phenyl]acetonitrile is Cc1ccc2c(c1)nc(N)c1nccc(CCc3ccc(CC#N)cc3)c12.
What is the InChIKey of 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]phenyl]acetonitrile?
The InChIKey is HDFAWYBHDLSAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4/c1-15-2-9-19-20(14-15)27-23(25)22-21(19)18(11-13-26-22)8-7-16-3-5-17(6-4-16)10-12-24/h2-6,9,11,13-14H,7-8,10H2,1H3,(H2,25,27).
What are the key properties of 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]phenyl]acetonitrile?
2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]phenyl]acetonitrile has a molecular weight of 352.44 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]phenyl]acetonitrile is sourced from PubChem (CID 123464625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).