ethyl (E)-3-[1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-3-yl]prop-2-enoate;1-ethyl-3-iodo-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one;ethyl prop-2-enoate

C42H45IN8O6 — CID 159090831

IUPACethyl (E)-3-[1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-3-yl]prop-2-enoate;1-ethyl-3-iodo-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one;ethyl prop-2-enoate
SMILESC=CC(=O)OCC.CCOC(=O)/C=C/c1cc2cnc(Nc3ccc(C)cn3)cc2n(CC)c1=O.CCn1c(=O)c(I)cc2cnc(Nc3ccc(C)cn3)cc21
InChIInChI=1S/C21H22N4O3.C16H15IN4O.C5H8O2/c1-4-25-17-11-19(24-18-8-6-14(3)12-22-18)23-13-16(17)10-15(21(25)27)7-9-20(26)28-5-2;1-3-21-13-7-15(20-14-5-4-10(2)8-18-14)19-9-11(13)6-12(17)16(21)22;1-3-5(6)7-4-2/h6-13H,4-5H2,1-3H3,(H,22,23,24);4-9H,3H2,1-2H3,(H,18,19,20);3H,1,4H2,2H3/b9-7+;;
InChIKeyKCAPPIHYUBSQGZ-OJYIHNBOSA-N
MW884.78 g/mol
LogP7.64
Rot. Bonds11

About ethyl (E)-3-[1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-3-yl]prop-2-enoate;1-ethyl-3-iodo-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one;ethyl prop-2-enoate

ethyl (E)-3-[1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-3-yl]prop-2-enoate;1-ethyl-3-iodo-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one;ethyl prop-2-enoate (PubChem CID 159090831) has the molecular formula C42H45IN8O6 and a molecular weight of 884.78 g/mol. Its IUPAC name is ethyl (E)-3-[1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-3-yl]prop-2-enoate;1-ethyl-3-iodo-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one;ethyl prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-3-yl]prop-2-enoate;1-ethyl-3-iodo-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one;ethyl prop-2-enoate
PubChem CID159090831
Molecular FormulaC42H45IN8O6
Molecular Weight884.78 g/mol
Exact Mass884.25
IUPAC Nameethyl (E)-3-[1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-3-yl]prop-2-enoate;1-ethyl-3-iodo-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one;ethyl prop-2-enoate
SMILESC=CC(=O)OCC.CCOC(=O)/C=C/c1cc2cnc(Nc3ccc(C)cn3)cc2n(CC)c1=O.CCn1c(=O)c(I)cc2cnc(Nc3ccc(C)cn3)cc21
InChIInChI=1S/C21H22N4O3.C16H15IN4O.C5H8O2/c1-4-25-17-11-19(24-18-8-6-14(3)12-22-18)23-13-16(17)10-15(21(25)27)7-9-20(26)28-5-2;1-3-21-13-7-15(20-14-5-4-10(2)8-18-14)19-9-11(13)6-12(17)16(21)22;1-3-5(6)7-4-2/h6-13H,4-5H2,1-3H3,(H,22,23,24);4-9H,3H2,1-2H3,(H,18,19,20);3H,1,4H2,2H3/b9-7+;;
InChIKeyKCAPPIHYUBSQGZ-OJYIHNBOSA-N
XLogP7.64
TPSA172.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.78
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-3-yl]prop-2-enoate;1-ethyl-3-iodo-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one;ethyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,3-dimethylbut-1-ynyl)-1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one
CID 118400001
1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-3-(3-trimethylsilylprop-1-ynyl)-1,6-naphthyridin-2-one
CID 123464495
ethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine
CID 163676597
ethyl (E)-3-(6-amino-1-methyl-2-oxoquinolin-3-yl)prop-2-enoate
CID 135137752
3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid
CID 169480663
ethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate
CID 18375025
ethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate
CID 86694909
1-ethyl-7-(methylamino)-3-penta-2,4-dien-2-yl-1,6-naphthyridin-2-one
CID 123476129
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate
CID 82579894
7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-3-(2,6-difluorophenyl)-1-ethyl-1,6-naphthyridin-2-one
CID 118400017
1-ethyl-7-methyl-2-oxoquinoline-3-carbaldehyde
CID 18802182

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-3-yl]prop-2-enoate;1-ethyl-3-iodo-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one;ethyl prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-3-yl]prop-2-enoate;1-ethyl-3-iodo-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one;ethyl prop-2-enoate (CID 159090831) is ethyl (E)-3-[1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-3-yl]prop-2-enoate;1-ethyl-3-iodo-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one;ethyl prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-3-yl]prop-2-enoate;1-ethyl-3-iodo-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one;ethyl prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-3-yl]prop-2-enoate;1-ethyl-3-iodo-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one;ethyl prop-2-enoate is C=CC(=O)OCC.CCOC(=O)/C=C/c1cc2cnc(Nc3ccc(C)cn3)cc2n(CC)c1=O.CCn1c(=O)c(I)cc2cnc(Nc3ccc(C)cn3)cc21.
What is the InChIKey of ethyl (E)-3-[1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-3-yl]prop-2-enoate;1-ethyl-3-iodo-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one;ethyl prop-2-enoate?
The InChIKey is KCAPPIHYUBSQGZ-OJYIHNBOSA-N. The full InChI is InChI=1S/C21H22N4O3.C16H15IN4O.C5H8O2/c1-4-25-17-11-19(24-18-8-6-14(3)12-22-18)23-13-16(17)10-15(21(25)27)7-9-20(26)28-5-2;1-3-21-13-7-15(20-14-5-4-10(2)8-18-14)19-9-11(13)6-12(17)16(21)22;1-3-5(6)7-4-2/h6-13H,4-5H2,1-3H3,(H,22,23,24);4-9H,3H2,1-2H3,(H,18,19,20);3H,1,4H2,2H3/b9-7+;;.
What are the key properties of ethyl (E)-3-[1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-3-yl]prop-2-enoate;1-ethyl-3-iodo-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one;ethyl prop-2-enoate?
ethyl (E)-3-[1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-3-yl]prop-2-enoate;1-ethyl-3-iodo-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one;ethyl prop-2-enoate has a molecular weight of 884.78 g/mol, XLogP of 7.64, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-3-yl]prop-2-enoate;1-ethyl-3-iodo-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one;ethyl prop-2-enoate is sourced from PubChem (CID 159090831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).