[2-[[3-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-ylmethyl)phenyl]methoxy]phenyl] hex-4-ynoate

C28H28N2O3 — CID 118195998

IUPAC[2-[[3-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-ylmethyl)phenyl]methoxy]phenyl] hex-4-ynoate
SMILESCC#CCCC(=O)Oc1ccccc1OCc1cccc(CC2CCc3ncccc3N2)c1
InChIInChI=1S/C28H28N2O3/c1-2-3-4-14-28(31)33-27-13-6-5-12-26(27)32-20-22-10-7-9-21(18-22)19-23-15-16-24-25(30-23)11-8-17-29-24/h5-13,17-18,23,30H,4,14-16,19-20H2,1H3
InChIKeyAIZZNPPLCPZTGC-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.34
Rot. Bonds8

About [2-[[3-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-ylmethyl)phenyl]methoxy]phenyl] hex-4-ynoate

[2-[[3-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-ylmethyl)phenyl]methoxy]phenyl] hex-4-ynoate (PubChem CID 118195998) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is [2-[[3-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-ylmethyl)phenyl]methoxy]phenyl] hex-4-ynoate.

Molecular Properties

Compound Name[2-[[3-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-ylmethyl)phenyl]methoxy]phenyl] hex-4-ynoate
PubChem CID118195998
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name[2-[[3-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-ylmethyl)phenyl]methoxy]phenyl] hex-4-ynoate
SMILESCC#CCCC(=O)Oc1ccccc1OCc1cccc(CC2CCc3ncccc3N2)c1
InChIInChI=1S/C28H28N2O3/c1-2-3-4-14-28(31)33-27-13-6-5-12-26(27)32-20-22-10-7-9-21(18-22)19-23-15-16-24-25(30-23)11-8-17-29-24/h5-13,17-18,23,30H,4,14-16,19-20H2,1H3
InChIKeyAIZZNPPLCPZTGC-UHFFFAOYSA-N
XLogP5.34
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-ylmethyl)phenyl]methoxy]phenyl] hex-4-ynoate?
The IUPAC name of [2-[[3-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-ylmethyl)phenyl]methoxy]phenyl] hex-4-ynoate (CID 118195998) is [2-[[3-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-ylmethyl)phenyl]methoxy]phenyl] hex-4-ynoate.
What is the SMILES notation for [2-[[3-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-ylmethyl)phenyl]methoxy]phenyl] hex-4-ynoate?
The canonical SMILES for [2-[[3-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-ylmethyl)phenyl]methoxy]phenyl] hex-4-ynoate is CC#CCCC(=O)Oc1ccccc1OCc1cccc(CC2CCc3ncccc3N2)c1.
What is the InChIKey of [2-[[3-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-ylmethyl)phenyl]methoxy]phenyl] hex-4-ynoate?
The InChIKey is AIZZNPPLCPZTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-2-3-4-14-28(31)33-27-13-6-5-12-26(27)32-20-22-10-7-9-21(18-22)19-23-15-16-24-25(30-23)11-8-17-29-24/h5-13,17-18,23,30H,4,14-16,19-20H2,1H3.
What are the key properties of [2-[[3-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-ylmethyl)phenyl]methoxy]phenyl] hex-4-ynoate?
[2-[[3-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-ylmethyl)phenyl]methoxy]phenyl] hex-4-ynoate has a molecular weight of 440.54 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(1,2,3,4-tetrahydro-1,5-naphthyridin-2-ylmethyl)phenyl]methoxy]phenyl] hex-4-ynoate is sourced from PubChem (CID 118195998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).