3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile

C23H20N4O2 — CID 78127767

IUPAC3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2=CCN(C(=O)C=Cc3cnc4c(c3)CCC(=O)N4)CC2)c1
InChIInChI=1S/C23H20N4O2/c24-14-16-2-1-3-19(12-16)18-8-10-27(11-9-18)22(29)7-4-17-13-20-5-6-21(28)26-23(20)25-15-17/h1-4,7-8,12-13,15H,5-6,9-11H2,(H,25,26,28)
InChIKeySPTGTJPNZJLBHC-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.17
Rot. Bonds3

About 3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile

3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile (PubChem CID 78127767) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile
PubChem CID78127767
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2=CCN(C(=O)C=Cc3cnc4c(c3)CCC(=O)N4)CC2)c1
InChIInChI=1S/C23H20N4O2/c24-14-16-2-1-3-19(12-16)18-8-10-27(11-9-18)22(29)7-4-17-13-20-5-6-21(28)26-23(20)25-15-17/h1-4,7-8,12-13,15H,5-6,9-11H2,(H,25,26,28)
InChIKeySPTGTJPNZJLBHC-UHFFFAOYSA-N
XLogP3.17
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile?
The IUPAC name of 3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile (CID 78127767) is 3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile.
What is the SMILES notation for 3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile?
The canonical SMILES for 3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile is N#Cc1cccc(C2=CCN(C(=O)C=Cc3cnc4c(c3)CCC(=O)N4)CC2)c1.
What is the InChIKey of 3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile?
The InChIKey is SPTGTJPNZJLBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c24-14-16-2-1-3-19(12-16)18-8-10-27(11-9-18)22(29)7-4-17-13-20-5-6-21(28)26-23(20)25-15-17/h1-4,7-8,12-13,15H,5-6,9-11H2,(H,25,26,28).
What are the key properties of 3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile?
3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile has a molecular weight of 384.44 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile is sourced from PubChem (CID 78127767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).