(E)-3-[5-(4-chloro-1,6-naphthyridin-2-yl)furan-2-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide

C23H25ClN4O2 — CID 135371408

IUPAC(E)-3-[5-(4-chloro-1,6-naphthyridin-2-yl)furan-2-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide
SMILESCN1CCC(CCNC(=O)/C=C/c2ccc(-c3cc(Cl)c4cnccc4n3)o2)CC1
InChIInChI=1S/C23H25ClN4O2/c1-28-12-8-16(9-13-28)6-11-26-23(29)5-3-17-2-4-22(30-17)21-14-19(24)18-15-25-10-7-20(18)27-21/h2-5,7,10,14-16H,6,8-9,11-13H2,1H3,(H,26,29)/b5-3+
InChIKeyIWYYSOWDSQUPAC-HWKANZROSA-N
MW424.93 g/mol
LogP4.40
Rot. Bonds6

About (E)-3-[5-(4-chloro-1,6-naphthyridin-2-yl)furan-2-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide

(E)-3-[5-(4-chloro-1,6-naphthyridin-2-yl)furan-2-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide (PubChem CID 135371408) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is (E)-3-[5-(4-chloro-1,6-naphthyridin-2-yl)furan-2-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-chloro-1,6-naphthyridin-2-yl)furan-2-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide
PubChem CID135371408
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name(E)-3-[5-(4-chloro-1,6-naphthyridin-2-yl)furan-2-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide
SMILESCN1CCC(CCNC(=O)/C=C/c2ccc(-c3cc(Cl)c4cnccc4n3)o2)CC1
InChIInChI=1S/C23H25ClN4O2/c1-28-12-8-16(9-13-28)6-11-26-23(29)5-3-17-2-4-22(30-17)21-14-19(24)18-15-25-10-7-20(18)27-21/h2-5,7,10,14-16H,6,8-9,11-13H2,1H3,(H,26,29)/b5-3+
InChIKeyIWYYSOWDSQUPAC-HWKANZROSA-N
XLogP4.40
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-3-[5-(4-chloro-1,6-naphthyridin-2-yl)furan-2-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-chloro-1,6-naphthyridin-2-yl)furan-2-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide (CID 135371408) is (E)-3-[5-(4-chloro-1,6-naphthyridin-2-yl)furan-2-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-chloro-1,6-naphthyridin-2-yl)furan-2-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-chloro-1,6-naphthyridin-2-yl)furan-2-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide is CN1CCC(CCNC(=O)/C=C/c2ccc(-c3cc(Cl)c4cnccc4n3)o2)CC1.
What is the InChIKey of (E)-3-[5-(4-chloro-1,6-naphthyridin-2-yl)furan-2-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide?
The InChIKey is IWYYSOWDSQUPAC-HWKANZROSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-28-12-8-16(9-13-28)6-11-26-23(29)5-3-17-2-4-22(30-17)21-14-19(24)18-15-25-10-7-20(18)27-21/h2-5,7,10,14-16H,6,8-9,11-13H2,1H3,(H,26,29)/b5-3+.
What are the key properties of (E)-3-[5-(4-chloro-1,6-naphthyridin-2-yl)furan-2-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide?
(E)-3-[5-(4-chloro-1,6-naphthyridin-2-yl)furan-2-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide has a molecular weight of 424.93 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chloro-1,6-naphthyridin-2-yl)furan-2-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 135371408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).