bis(5-[(6-ethoxy-7-methyl-1,8-naphthyridin-4-yl)amino]-1H-pyridin-2-one);trihydrate;dihydrochloride

C32H40Cl2N8O7 — CID 131720766

IUPACbis(5-[(6-ethoxy-7-methyl-1,8-naphthyridin-4-yl)amino]-1H-pyridin-2-one);trihydrate;dihydrochloride
SMILESCCOc1cc2c(Nc3ccc(=O)[nH]c3)ccnc2nc1C.CCOc1cc2c(Nc3ccc(=O)[nH]c3)ccnc2nc1C.Cl.Cl.O.O.O
InChIInChI=1S/2C16H16N4O2.2ClH.3H2O/c2*1-3-22-14-8-12-13(6-7-17-16(12)19-10(14)2)20-11-4-5-15(21)18-9-11;;;;;/h2*4-9H,3H2,1-2H3,(H,18,21)(H,17,19,20);2*1H;3*1H2
InChIKeyGJOMOEKBWLCXTA-UHFFFAOYSA-N
MW719.63 g/mol
LogP3.91
Rot. Bonds8

About bis(5-[(6-ethoxy-7-methyl-1,8-naphthyridin-4-yl)amino]-1H-pyridin-2-one);trihydrate;dihydrochloride

bis(5-[(6-ethoxy-7-methyl-1,8-naphthyridin-4-yl)amino]-1H-pyridin-2-one);trihydrate;dihydrochloride (PubChem CID 131720766) has the molecular formula C32H40Cl2N8O7 and a molecular weight of 719.63 g/mol. Its IUPAC name is bis(5-[(6-ethoxy-7-methyl-1,8-naphthyridin-4-yl)amino]-1H-pyridin-2-one);trihydrate;dihydrochloride.

Molecular Properties

Compound Namebis(5-[(6-ethoxy-7-methyl-1,8-naphthyridin-4-yl)amino]-1H-pyridin-2-one);trihydrate;dihydrochloride
PubChem CID131720766
Molecular FormulaC32H40Cl2N8O7
Molecular Weight719.63 g/mol
Exact Mass718.24
IUPAC Namebis(5-[(6-ethoxy-7-methyl-1,8-naphthyridin-4-yl)amino]-1H-pyridin-2-one);trihydrate;dihydrochloride
SMILESCCOc1cc2c(Nc3ccc(=O)[nH]c3)ccnc2nc1C.CCOc1cc2c(Nc3ccc(=O)[nH]c3)ccnc2nc1C.Cl.Cl.O.O.O
InChIInChI=1S/2C16H16N4O2.2ClH.3H2O/c2*1-3-22-14-8-12-13(6-7-17-16(12)19-10(14)2)20-11-4-5-15(21)18-9-11;;;;;/h2*4-9H,3H2,1-2H3,(H,18,21)(H,17,19,20);2*1H;3*1H2
InChIKeyGJOMOEKBWLCXTA-UHFFFAOYSA-N
XLogP3.91
TPSA254.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.63
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze bis(5-[(6-ethoxy-7-methyl-1,8-naphthyridin-4-yl)amino]-1H-pyridin-2-one);trihydrate;dihydrochloride with MolForge

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Related Compounds

6-[[[1-[2-[6-(4-methylpiperazin-1-yl)-1,5-naphthyridin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
CID 44536353
N-(4-methoxyphenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 71457643
6-[[[1-[2-(2-oxo-7-pyrimidin-5-yloxy-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 122187097
4-[[7-(4-Methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
CID 58071934
(3S)-4-[7-(5-methoxy-3-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 59703526
(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 151287668
(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 152082525
(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 152574476
(E)-2-cyano-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]-3-(1,8-naphthyridin-2-yl)prop-2-enamide
CID 118019207
7-[[5-[2-(Diethylamino)ethoxy]-2-pyridinyl]amino]-1-(1-methylpiperidin-4-yl)-3-phenyl-1,6-naphthyridin-2-one
CID 73507007
2-methyl-N-[4-[6-methyl-5-[(5-methyl-2-pyridinyl)oxy]-3-pyridinyl]-2-pyridinyl]pyrimidin-4-amine
CID 118249298
2-methyl-N-[4-(6-methyl-5-phenoxy-3-pyridinyl)-2-pyridinyl]pyrimidin-4-amine
CID 118249310

Frequently Asked Questions

What is the IUPAC name of bis(5-[(6-ethoxy-7-methyl-1,8-naphthyridin-4-yl)amino]-1H-pyridin-2-one);trihydrate;dihydrochloride?
The IUPAC name of bis(5-[(6-ethoxy-7-methyl-1,8-naphthyridin-4-yl)amino]-1H-pyridin-2-one);trihydrate;dihydrochloride (CID 131720766) is bis(5-[(6-ethoxy-7-methyl-1,8-naphthyridin-4-yl)amino]-1H-pyridin-2-one);trihydrate;dihydrochloride.
What is the SMILES notation for bis(5-[(6-ethoxy-7-methyl-1,8-naphthyridin-4-yl)amino]-1H-pyridin-2-one);trihydrate;dihydrochloride?
The canonical SMILES for bis(5-[(6-ethoxy-7-methyl-1,8-naphthyridin-4-yl)amino]-1H-pyridin-2-one);trihydrate;dihydrochloride is CCOc1cc2c(Nc3ccc(=O)[nH]c3)ccnc2nc1C.CCOc1cc2c(Nc3ccc(=O)[nH]c3)ccnc2nc1C.Cl.Cl.O.O.O.
What is the InChIKey of bis(5-[(6-ethoxy-7-methyl-1,8-naphthyridin-4-yl)amino]-1H-pyridin-2-one);trihydrate;dihydrochloride?
The InChIKey is GJOMOEKBWLCXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16N4O2.2ClH.3H2O/c2*1-3-22-14-8-12-13(6-7-17-16(12)19-10(14)2)20-11-4-5-15(21)18-9-11;;;;;/h2*4-9H,3H2,1-2H3,(H,18,21)(H,17,19,20);2*1H;3*1H2.
What are the key properties of bis(5-[(6-ethoxy-7-methyl-1,8-naphthyridin-4-yl)amino]-1H-pyridin-2-one);trihydrate;dihydrochloride?
bis(5-[(6-ethoxy-7-methyl-1,8-naphthyridin-4-yl)amino]-1H-pyridin-2-one);trihydrate;dihydrochloride has a molecular weight of 719.63 g/mol, XLogP of 3.91, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[(6-ethoxy-7-methyl-1,8-naphthyridin-4-yl)amino]-1H-pyridin-2-one);trihydrate;dihydrochloride is sourced from PubChem (CID 131720766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).