(E)-2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide

C27H35N5O2 — CID 135371939

IUPAC(E)-2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide
SMILESCC/C(C(N)=O)=C(/CC)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)o1
InChIInChI=1S/C27H35N5O2/c1-3-19(20(4-2)27(28)33)25-9-10-26(34-25)24-17-23(21-18-29-13-11-22(21)31-24)30-12-8-16-32-14-6-5-7-15-32/h9-11,13,17-18H,3-8,12,14-16H2,1-2H3,(H2,28,33)(H,30,31)/b20-19+
InChIKeyWKRYMWBWEHNDDQ-FMQUCBEESA-N
MW461.61 g/mol
LogP5.24
Rot. Bonds10

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

(E)-2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide (PubChem CID 135371939) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (E)-2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide.

Molecular Properties

Compound Name(E)-2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide
PubChem CID135371939
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name(E)-2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide
SMILESCC/C(C(N)=O)=C(/CC)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)o1
InChIInChI=1S/C27H35N5O2/c1-3-19(20(4-2)27(28)33)25-9-10-26(34-25)24-17-23(21-18-29-13-11-22(21)31-24)30-12-8-16-32-14-6-5-7-15-32/h9-11,13,17-18H,3-8,12,14-16H2,1-2H3,(H2,28,33)(H,30,31)/b20-19+
InChIKeyWKRYMWBWEHNDDQ-FMQUCBEESA-N
XLogP5.24
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.24
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)-2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide?
The IUPAC name of (E)-2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide (CID 135371939) is (E)-2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide.
What is the SMILES notation for (E)-2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide?
The canonical SMILES for (E)-2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide is CC/C(C(N)=O)=C(/CC)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)o1.
What is the InChIKey of (E)-2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide?
The InChIKey is WKRYMWBWEHNDDQ-FMQUCBEESA-N. The full InChI is InChI=1S/C27H35N5O2/c1-3-19(20(4-2)27(28)33)25-9-10-26(34-25)24-17-23(21-18-29-13-11-22(21)31-24)30-12-8-16-32-14-6-5-7-15-32/h9-11,13,17-18H,3-8,12,14-16H2,1-2H3,(H2,28,33)(H,30,31)/b20-19+.
What are the key properties of (E)-2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide?
(E)-2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide has a molecular weight of 461.61 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide is sourced from PubChem (CID 135371939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).