bis(ethyl 6-ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate);dihydrate;trihydrochloride

C42H55Cl3N8O10 — CID 131720767

IUPACbis(ethyl 6-ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate);dihydrate;trihydrochloride
SMILESCCOC(=O)c1cnc2nc(C)c(OCC)cc2c1Nc1cccc(OCC)n1.CCOC(=O)c1cnc2nc(C)c(OCC)cc2c1Nc1cccc(OCC)n1.Cl.Cl.Cl.O.O
InChIInChI=1S/2C21H24N4O4.3ClH.2H2O/c2*1-5-27-16-11-14-19(25-17-9-8-10-18(24-17)28-6-2)15(21(26)29-7-3)12-22-20(14)23-13(16)4;;;;;/h2*8-12H,5-7H2,1-4H3,(H,22,23,24,25);3*1H;2*1H2
InChIKeyAYERNNTWXIRMEA-UHFFFAOYSA-N
MW938.31 g/mol
LogP7.72
Rot. Bonds16

About bis(ethyl 6-ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate);dihydrate;trihydrochloride

bis(ethyl 6-ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate);dihydrate;trihydrochloride (PubChem CID 131720767) has the molecular formula C42H55Cl3N8O10 and a molecular weight of 938.31 g/mol. Its IUPAC name is bis(ethyl 6-ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate);dihydrate;trihydrochloride.

Molecular Properties

Compound Namebis(ethyl 6-ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate);dihydrate;trihydrochloride
PubChem CID131720767
Molecular FormulaC42H55Cl3N8O10
Molecular Weight938.31 g/mol
Exact Mass936.31
IUPAC Namebis(ethyl 6-ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate);dihydrate;trihydrochloride
SMILESCCOC(=O)c1cnc2nc(C)c(OCC)cc2c1Nc1cccc(OCC)n1.CCOC(=O)c1cnc2nc(C)c(OCC)cc2c1Nc1cccc(OCC)n1.Cl.Cl.Cl.O.O
InChIInChI=1S/2C21H24N4O4.3ClH.2H2O/c2*1-5-27-16-11-14-19(25-17-9-8-10-18(24-17)28-6-2)15(21(26)29-7-3)12-22-20(14)23-13(16)4;;;;;/h2*8-12H,5-7H2,1-4H3,(H,22,23,24,25);3*1H;2*1H2
InChIKeyAYERNNTWXIRMEA-UHFFFAOYSA-N
XLogP7.72
TPSA253.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.31
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze bis(ethyl 6-ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate);dihydrate;trihydrochloride 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

2-[[5-[(2R)-2-aminobutan-2-yl]-8-propoxy-2,7-naphthyridin-3-yl]amino]-7,7-dimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 165380794
(8R)-2-[[5-[(2S)-2-amino-1-methoxypropan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 165380883
(8R)-2-[[5-[(1S)-1-amino-2-methoxyethyl]-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 165380922
(7S,8R)-2-[[5-[(2S)-2-amino-1-methoxypropan-2-yl]-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 165380945
(8R)-2-[[5-[(2S)-2-amino-1-methoxypropan-2-yl]-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 165381014
(7S,8S)-2-[[5-[(2S)-2-amino-1-methoxypropan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 165381051
(7R,8S)-2-[[5-[(2R)-2-amino-1-methoxypropan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 165381119
2-[[5-[(2S)-2-amino-1-methoxypropan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-7,7-dimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 165381149
2-[[5-(2-aminopropan-2-yl)-8-methoxy-2,6-naphthyridin-3-yl]amino]-7,7-dimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 165381184
2-[[5-(2-aminopropan-2-yl)-8-ethoxy-2,7-naphthyridin-3-yl]amino]-7,7-dimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 165381228
methyl 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]pyridine-3-carboxylate
CID 59703429
2-[[5-[(2S)-2-aminobutan-2-yl]-8-propoxy-2,7-naphthyridin-3-yl]amino]-7,7-dimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 165381144

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 6-ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate);dihydrate;trihydrochloride?
The IUPAC name of bis(ethyl 6-ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate);dihydrate;trihydrochloride (CID 131720767) is bis(ethyl 6-ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate);dihydrate;trihydrochloride.
What is the SMILES notation for bis(ethyl 6-ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate);dihydrate;trihydrochloride?
The canonical SMILES for bis(ethyl 6-ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate);dihydrate;trihydrochloride is CCOC(=O)c1cnc2nc(C)c(OCC)cc2c1Nc1cccc(OCC)n1.CCOC(=O)c1cnc2nc(C)c(OCC)cc2c1Nc1cccc(OCC)n1.Cl.Cl.Cl.O.O.
What is the InChIKey of bis(ethyl 6-ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate);dihydrate;trihydrochloride?
The InChIKey is AYERNNTWXIRMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H24N4O4.3ClH.2H2O/c2*1-5-27-16-11-14-19(25-17-9-8-10-18(24-17)28-6-2)15(21(26)29-7-3)12-22-20(14)23-13(16)4;;;;;/h2*8-12H,5-7H2,1-4H3,(H,22,23,24,25);3*1H;2*1H2.
What are the key properties of bis(ethyl 6-ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate);dihydrate;trihydrochloride?
bis(ethyl 6-ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate);dihydrate;trihydrochloride has a molecular weight of 938.31 g/mol, XLogP of 7.72, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 6-ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate);dihydrate;trihydrochloride is sourced from PubChem (CID 131720767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).