8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane

C80H104ClN13O18 — CID 158895013

IUPAC8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane
SMILESC.CCC.CO.COC(=O)c1ccc(/C=C(/C)[N+](=O)[O-])cc1.COC(=O)c1ccc(C([C@H](C)Nc2nn(C)c(=O)c3cccnc23)N(C)C)cc1.COC(=O)c1ccc(C=O)cc1.COC(=O)c1ccc([C@@H]([C@H](C)N)N(C)C)cc1.COC(=O)c1ccc([C@@H]([C@H](C)[N+](=O)[O-])N(C)C)cc1.Cn1nc(Cl)c2ncccc2c1=O
InChIInChI=1S/C21H25N5O3.C13H18N2O4.C13H20N2O2.C11H11NO4.C9H8O3.C8H6ClN3O.C3H8.CH4O.CH4/c1-13(18(25(2)3)14-8-10-15(11-9-14)21(28)29-5)23-19-17-16(7-6-12-22-17)20(27)26(4)24-19;1-9(15(17)18)12(14(2)3)10-5-7-11(8-6-10)13(16)19-4;1-9(14)12(15(2)3)10-5-7-11(8-6-10)13(16)17-4;1-8(12(14)15)7-9-3-5-10(6-4-9)11(13)16-2;1-12-9(11)8-4-2-7(6-10)3-5-8;1-12-8(13)5-3-2-4-10-6(5)7(9)11-12;1-3-2;1-2;/h6-13,18H,1-5H3,(H,23,24);5-9,12H,1-4H3;5-9,12H,14H2,1-4H3;3-7H,1-2H3;2-6H,1H3;2-4H,1H3;3H2,1-2H3;2H,1H3;1H4/b;;;8-7-;;;;;/t13-,18?;2*9-,12+;;;;;;/m000....../s1
InChIKeyJESNAFASZWHCAU-XPKCQRIFSA-N
MW1571.24 g/mol
LogP11.42
Rot. Bonds20

About 8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane

8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane (PubChem CID 158895013) has the molecular formula C80H104ClN13O18 and a molecular weight of 1571.24 g/mol. Its IUPAC name is 8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane.

Molecular Properties

Compound Name8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane
PubChem CID158895013
Molecular FormulaC80H104ClN13O18
Molecular Weight1571.24 g/mol
Exact Mass1569.73
IUPAC Name8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane
SMILESC.CCC.CO.COC(=O)c1ccc(/C=C(/C)[N+](=O)[O-])cc1.COC(=O)c1ccc(C([C@H](C)Nc2nn(C)c(=O)c3cccnc23)N(C)C)cc1.COC(=O)c1ccc(C=O)cc1.COC(=O)c1ccc([C@@H]([C@H](C)N)N(C)C)cc1.COC(=O)c1ccc([C@@H]([C@H](C)[N+](=O)[O-])N(C)C)cc1.Cn1nc(Cl)c2ncccc2c1=O
InChIInChI=1S/C21H25N5O3.C13H18N2O4.C13H20N2O2.C11H11NO4.C9H8O3.C8H6ClN3O.C3H8.CH4O.CH4/c1-13(18(25(2)3)14-8-10-15(11-9-14)21(28)29-5)23-19-17-16(7-6-12-22-17)20(27)26(4)24-19;1-9(15(17)18)12(14(2)3)10-5-7-11(8-6-10)13(16)19-4;1-9(14)12(15(2)3)10-5-7-11(8-6-10)13(16)17-4;1-8(12(14)15)7-9-3-5-10(6-4-9)11(13)16-2;1-12-9(11)8-4-2-7(6-10)3-5-8;1-12-8(13)5-3-2-4-10-6(5)7(9)11-12;1-3-2;1-2;/h6-13,18H,1-5H3,(H,23,24);5-9,12H,1-4H3;5-9,12H,14H2,1-4H3;3-7H,1-2H3;2-6H,1H3;2-4H,1H3;3H2,1-2H3;2H,1H3;1H4/b;;;8-7-;;;;;/t13-,18?;2*9-,12+;;;;;;/m000....../s1
InChIKeyJESNAFASZWHCAU-XPKCQRIFSA-N
XLogP11.42
TPSA398.41 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001571.24
LogP ≤ 511.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane with MolForge

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Related Compounds

8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one
CID 145029213
benzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate
CID 118928612
benzene;8-[1-(dimethylamino)propan-2-ylamino]-6-methylpyrido[2,3-d]pyridazin-5-one;ethane;prop-1-ene
CID 145029065
8-(hexan-3-ylamino)-6-methylpyrido[2,3-d]pyridazin-5-one
CID 145029081
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 3-(6-ethyl-5-oxopyrido[2,3-d]pyridazin-8-yl)benzoate
CID 19700821
methyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate
CID 79335156
methyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate
CID 79337977
methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate
CID 22533805
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate
CID 176554047
methyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate
CID 129036154

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane?
The IUPAC name of 8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane (CID 158895013) is 8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane.
What is the SMILES notation for 8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane?
The canonical SMILES for 8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane is C.CCC.CO.COC(=O)c1ccc(/C=C(/C)[N+](=O)[O-])cc1.COC(=O)c1ccc(C([C@H](C)Nc2nn(C)c(=O)c3cccnc23)N(C)C)cc1.COC(=O)c1ccc(C=O)cc1.COC(=O)c1ccc([C@@H]([C@H](C)N)N(C)C)cc1.COC(=O)c1ccc([C@@H]([C@H](C)[N+](=O)[O-])N(C)C)cc1.Cn1nc(Cl)c2ncccc2c1=O.
What is the InChIKey of 8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane?
The InChIKey is JESNAFASZWHCAU-XPKCQRIFSA-N. The full InChI is InChI=1S/C21H25N5O3.C13H18N2O4.C13H20N2O2.C11H11NO4.C9H8O3.C8H6ClN3O.C3H8.CH4O.CH4/c1-13(18(25(2)3)14-8-10-15(11-9-14)21(28)29-5)23-19-17-16(7-6-12-22-17)20(27)26(4)24-19;1-9(15(17)18)12(14(2)3)10-5-7-11(8-6-10)13(16)19-4;1-9(14)12(15(2)3)10-5-7-11(8-6-10)13(16)17-4;1-8(12(14)15)7-9-3-5-10(6-4-9)11(13)16-2;1-12-9(11)8-4-2-7(6-10)3-5-8;1-12-8(13)5-3-2-4-10-6(5)7(9)11-12;1-3-2;1-2;/h6-13,18H,1-5H3,(H,23,24);5-9,12H,1-4H3;5-9,12H,14H2,1-4H3;3-7H,1-2H3;2-6H,1H3;2-4H,1H3;3H2,1-2H3;2H,1H3;1H4/b;;;8-7-;;;;;/t13-,18?;2*9-,12+;;;;;;/m000....../s1.
What are the key properties of 8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane?
8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane has a molecular weight of 1571.24 g/mol, XLogP of 11.42, 20 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane is sourced from PubChem (CID 158895013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).