(E)-N,N-diethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide

C27H35N5O2 — CID 142467247

IUPAC(E)-N,N-diethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide
SMILESCCN(CC)C(=O)/C=C/c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)o1
InChIInChI=1S/C27H35N5O2/c1-3-32(4-2)27(33)12-10-21-9-11-26(34-21)25-19-24(22-20-28-15-13-23(22)30-25)29-14-8-18-31-16-6-5-7-17-31/h9-13,15,19-20H,3-8,14,16-18H2,1-2H3,(H,29,30)/b12-10+
InChIKeyCJXTYWHKNUUPJN-ZRDIBKRKSA-N
MW461.61 g/mol
LogP5.06
Rot. Bonds10

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

(E)-N,N-diethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide (PubChem CID 142467247) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (E)-N,N-diethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N,N-diethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide
PubChem CID142467247
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name(E)-N,N-diethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide
SMILESCCN(CC)C(=O)/C=C/c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)o1
InChIInChI=1S/C27H35N5O2/c1-3-32(4-2)27(33)12-10-21-9-11-26(34-21)25-19-24(22-20-28-15-13-23(22)30-25)29-14-8-18-31-16-6-5-7-17-31/h9-13,15,19-20H,3-8,14,16-18H2,1-2H3,(H,29,30)/b12-10+
InChIKeyCJXTYWHKNUUPJN-ZRDIBKRKSA-N
XLogP5.06
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.06
H-Bond Donors ≤ 51
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)-N,N-diethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N,N-diethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide (CID 142467247) is (E)-N,N-diethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N,N-diethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N,N-diethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide is CCN(CC)C(=O)/C=C/c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)o1.
What is the InChIKey of (E)-N,N-diethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide?
The InChIKey is CJXTYWHKNUUPJN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-3-32(4-2)27(33)12-10-21-9-11-26(34-21)25-19-24(22-20-28-15-13-23(22)30-25)29-14-8-18-31-16-6-5-7-17-31/h9-13,15,19-20H,3-8,14,16-18H2,1-2H3,(H,29,30)/b12-10+.
What are the key properties of (E)-N,N-diethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide?
(E)-N,N-diethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide has a molecular weight of 461.61 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 142467247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).