[2-[1-ethyl-5-[(2-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazin-4-yl]-2-oxoethyl] 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate;methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate

C61H56N12O10 — CID 87271962

IUPAC[2-[1-ethyl-5-[(2-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazin-4-yl]-2-oxoethyl] 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate;methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate
SMILESCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2cncc(C(=O)OC)c2)c1=O.CCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2cncc(C(=O)OCC(=O)c3c(-c4ccccc4)nn(CC)c(=O)c3Nc3cccnc3C)c2)c1=O
InChIInChI=1S/C40H36N8O6.C21H20N4O4/c1-5-47-38(51)36(32(25(4)49)34(45-47)26-14-9-7-10-15-26)43-29-20-28(21-41-22-29)40(53)54-23-31(50)33-35(27-16-11-8-12-17-27)46-48(6-2)39(52)37(33)44-30-18-13-19-42-24(30)3;1-4-25-20(27)19(23-16-10-15(11-22-12-16)21(28)29-3)17(13(2)26)18(24-25)14-8-6-5-7-9-14/h7-22,43-44H,5-6,23H2,1-4H3;5-12,23H,4H2,1-3H3
InChIKeyMVBNAJZMZMRERP-UHFFFAOYSA-N
MW1117.19 g/mol
LogP9.06
Rot. Bonds19

About [2-[1-ethyl-5-[(2-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazin-4-yl]-2-oxoethyl] 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate;methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate

[2-[1-ethyl-5-[(2-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazin-4-yl]-2-oxoethyl] 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate;methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate (PubChem CID 87271962) has the molecular formula C61H56N12O10 and a molecular weight of 1117.19 g/mol. Its IUPAC name is [2-[1-ethyl-5-[(2-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazin-4-yl]-2-oxoethyl] 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate;methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-ethyl-5-[(2-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazin-4-yl]-2-oxoethyl] 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate;methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate
PubChem CID87271962
Molecular FormulaC61H56N12O10
Molecular Weight1117.19 g/mol
Exact Mass1116.42
IUPAC Name[2-[1-ethyl-5-[(2-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazin-4-yl]-2-oxoethyl] 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate;methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate
SMILESCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2cncc(C(=O)OC)c2)c1=O.CCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2cncc(C(=O)OCC(=O)c3c(-c4ccccc4)nn(CC)c(=O)c3Nc3cccnc3C)c2)c1=O
InChIInChI=1S/C40H36N8O6.C21H20N4O4/c1-5-47-38(51)36(32(25(4)49)34(45-47)26-14-9-7-10-15-26)43-29-20-28(21-41-22-29)40(53)54-23-31(50)33-35(27-16-11-8-12-17-27)46-48(6-2)39(52)37(33)44-30-18-13-19-42-24(30)3;1-4-25-20(27)19(23-16-10-15(11-22-12-16)21(28)29-3)17(13(2)26)18(24-25)14-8-6-5-7-9-14/h7-22,43-44H,5-6,23H2,1-4H3;5-12,23H,4H2,1-3H3
InChIKeyMVBNAJZMZMRERP-UHFFFAOYSA-N
XLogP9.06
TPSA283.24 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.19
LogP ≤ 59.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Analyze [2-[1-ethyl-5-[(2-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazin-4-yl]-2-oxoethyl] 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate;methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate with MolForge

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Related Compounds

[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate
CID 158010761
methyl (2S)-2-[[6-[methoxy-bis[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]methyl]pyridine-3-carbonyl]amino]-3-phenylpropanoate
CID 101732347
(2-Oxo-2-pyridin-4-ylethyl) 1-ethyl-6-oxo-3-phenyl-5-(quinolin-5-ylamino)pyridazine-4-carboxylate
CID 11540672
2-(Benzyloxy)-2-oxoethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)-1,6-dihydropyridazine-4-carboxylate
CID 11612765
(2-Oxo-2-phenylmethoxyethyl) 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
CID 11713029
5-Acetyl-2-ethyl-4-(2-methylanilino)-6-pyridin-4-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate
CID 67108627
5-Acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate
CID 67108646
Methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate
CID 68485934
5-Acetyl-2-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)amino]-6-phenylpyridazin-3-one;ethyl 3-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]benzoate
CID 68489330
Benzyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate;[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
CID 69379029
Ethyl 4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzoate;2-ethyl-4-[(4-methyl-1-oxidopyridin-1-ium-3-yl)amino]-6-phenylpyridazin-3-one
CID 69553945
4-[4-Acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]benzoic acid;methyl 4-[4-acetyl-1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxopyridazin-3-yl]benzoate
CID 69595249

Frequently Asked Questions

What is the IUPAC name of [2-[1-ethyl-5-[(2-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazin-4-yl]-2-oxoethyl] 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate;methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate?
The IUPAC name of [2-[1-ethyl-5-[(2-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazin-4-yl]-2-oxoethyl] 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate;methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate (CID 87271962) is [2-[1-ethyl-5-[(2-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazin-4-yl]-2-oxoethyl] 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate;methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate.
What is the SMILES notation for [2-[1-ethyl-5-[(2-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazin-4-yl]-2-oxoethyl] 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate;methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate?
The canonical SMILES for [2-[1-ethyl-5-[(2-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazin-4-yl]-2-oxoethyl] 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate;methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate is CCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2cncc(C(=O)OC)c2)c1=O.CCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2cncc(C(=O)OCC(=O)c3c(-c4ccccc4)nn(CC)c(=O)c3Nc3cccnc3C)c2)c1=O.
What is the InChIKey of [2-[1-ethyl-5-[(2-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazin-4-yl]-2-oxoethyl] 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate;methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate?
The InChIKey is MVBNAJZMZMRERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N8O6.C21H20N4O4/c1-5-47-38(51)36(32(25(4)49)34(45-47)26-14-9-7-10-15-26)43-29-20-28(21-41-22-29)40(53)54-23-31(50)33-35(27-16-11-8-12-17-27)46-48(6-2)39(52)37(33)44-30-18-13-19-42-24(30)3;1-4-25-20(27)19(23-16-10-15(11-22-12-16)21(28)29-3)17(13(2)26)18(24-25)14-8-6-5-7-9-14/h7-22,43-44H,5-6,23H2,1-4H3;5-12,23H,4H2,1-3H3.
What are the key properties of [2-[1-ethyl-5-[(2-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazin-4-yl]-2-oxoethyl] 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate;methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate?
[2-[1-ethyl-5-[(2-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazin-4-yl]-2-oxoethyl] 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate;methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate has a molecular weight of 1117.19 g/mol, XLogP of 9.06, 19 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-ethyl-5-[(2-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazin-4-yl]-2-oxoethyl] 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate;methyl 5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 87271962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).