(E)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]-3-(1,8-naphthyridin-2-yl)prop-2-enamide

C28H31N5O3 — CID 118019207

IUPAC(E)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]-3-(1,8-naphthyridin-2-yl)prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ccc2cccnc2n1)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C28H31N5O3/c1-2-4-26(21-7-10-25(11-8-21)36-18-15-33-13-16-35-17-14-33)32-28(34)23(20-29)19-24-9-6-22-5-3-12-30-27(22)31-24/h3,5-12,19,26H,2,4,13-18H2,1H3,(H,32,34)/b23-19+
InChIKeyQXKBHATUIPOBRB-FCDQGJHFSA-N
MW485.59 g/mol
LogP3.91
Rot. Bonds10

About (E)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]-3-(1,8-naphthyridin-2-yl)prop-2-enamide

(E)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]-3-(1,8-naphthyridin-2-yl)prop-2-enamide (PubChem CID 118019207) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is (E)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]-3-(1,8-naphthyridin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]-3-(1,8-naphthyridin-2-yl)prop-2-enamide
PubChem CID118019207
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name(E)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]-3-(1,8-naphthyridin-2-yl)prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ccc2cccnc2n1)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C28H31N5O3/c1-2-4-26(21-7-10-25(11-8-21)36-18-15-33-13-16-35-17-14-33)32-28(34)23(20-29)19-24-9-6-22-5-3-12-30-27(22)31-24/h3,5-12,19,26H,2,4,13-18H2,1H3,(H,32,34)/b23-19+
InChIKeyQXKBHATUIPOBRB-FCDQGJHFSA-N
XLogP3.91
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]-3-(1,8-naphthyridin-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]-3-(1,8-naphthyridin-2-yl)prop-2-enamide (CID 118019207) is (E)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]-3-(1,8-naphthyridin-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]-3-(1,8-naphthyridin-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]-3-(1,8-naphthyridin-2-yl)prop-2-enamide is CCCC(NC(=O)/C(C#N)=C/c1ccc2cccnc2n1)c1ccc(OCCN2CCOCC2)cc1.
What is the InChIKey of (E)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]-3-(1,8-naphthyridin-2-yl)prop-2-enamide?
The InChIKey is QXKBHATUIPOBRB-FCDQGJHFSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-2-4-26(21-7-10-25(11-8-21)36-18-15-33-13-16-35-17-14-33)32-28(34)23(20-29)19-24-9-6-22-5-3-12-30-27(22)31-24/h3,5-12,19,26H,2,4,13-18H2,1H3,(H,32,34)/b23-19+.
What are the key properties of (E)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]-3-(1,8-naphthyridin-2-yl)prop-2-enamide?
(E)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]-3-(1,8-naphthyridin-2-yl)prop-2-enamide has a molecular weight of 485.59 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]-3-(1,8-naphthyridin-2-yl)prop-2-enamide is sourced from PubChem (CID 118019207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).