(E)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enoic acid

C23H26N4O3 — CID 142467191

IUPAC(E)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)o1
InChIInChI=1S/C23H26N4O3/c28-23(29)8-6-17-5-7-22(30-17)21-15-20(18-16-24-11-9-19(18)26-21)25-10-4-14-27-12-2-1-3-13-27/h5-9,11,15-16H,1-4,10,12-14H2,(H,25,26)(H,28,29)/b8-6+
InChIKeySMYZFVIHIVAVMT-SOFGYWHQSA-N
MW406.49 g/mol
LogP4.28
Rot. Bonds8

About (E)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enoic acid

(E)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enoic acid (PubChem CID 142467191) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is (E)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enoic acid
PubChem CID142467191
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name(E)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)o1
InChIInChI=1S/C23H26N4O3/c28-23(29)8-6-17-5-7-22(30-17)21-15-20(18-16-24-11-9-19(18)26-21)25-10-4-14-27-12-2-1-3-13-27/h5-9,11,15-16H,1-4,10,12-14H2,(H,25,26)(H,28,29)/b8-6+
InChIKeySMYZFVIHIVAVMT-SOFGYWHQSA-N
XLogP4.28
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enoic acid (CID 142467191) is (E)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)o1.
What is the InChIKey of (E)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enoic acid?
The InChIKey is SMYZFVIHIVAVMT-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H26N4O3/c28-23(29)8-6-17-5-7-22(30-17)21-15-20(18-16-24-11-9-19(18)26-21)25-10-4-14-27-12-2-1-3-13-27/h5-9,11,15-16H,1-4,10,12-14H2,(H,25,26)(H,28,29)/b8-6+.
What are the key properties of (E)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enoic acid?
(E)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enoic acid has a molecular weight of 406.49 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 142467191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).