dilithium;4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;2-methyloxolane;hydroxide

C73H80Li2N24O13 — CID 159563932

About dilithium;4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;2-methyloxolane;hydroxide

dilithium;4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;2-methyloxolane;hydroxide (PubChem CID 159563932) has the molecular formula C73H80Li2N24O13 and a molecular weight of 1515.48 g/mol. Its IUPAC name is dilithium;4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;2-methyloxolane;hydroxide.

Molecular Properties

• Compound Name: dilithium;4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;2-methyloxolane;hydroxide
• PubChem CID: 159563932
• Molecular Formula: C73H80Li2N24O13
• Molecular Weight: 1515.48 g/mol
• Exact Mass: 1514.67
• IUPAC Name: dilithium;4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;2-methyloxolane;hydroxide
• SMILES: C.CC1CCCO1.COC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cnn(CCN)c3)ccc2=O)c1.Cn1cc(NC(=O)c2cccc(Cn3nc(-c4cnn(CCN)c4)ccc3=O)c2)c(C(=O)[O-])n1.Cn1cc2c(n1)C(=O)NCCn1cc(cn1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.[Li+].[Li+].[OH-]
• InChI: InChI=1S/C23H24N8O4.C22H22N8O4.C22H20N8O3.C5H10O.CH4.2Li.H2O/c1-29-14-19(21(28-29)23(34)35-2)26-22(33)16-5-3-4-15(10-16)12-31-20(32)7-6-18(27-31)17-11-25-30(13-17)9-8-24;1-28-13-18(20(27-28)22(33)34)25-21(32)15-4-2-3-14(9-15)11-30-19(31)6-5-17(26-30)16-10-24-29(12-16)8-7-23;1-28-13-18-20(27-28)22(33)23-7-8-29-12-16(10-24-29)17-5-6-19(31)30(26-17)11-14-3-2-4-15(9-14)21(32)25-18;1-5-3-2-4-6-5;;;;/h3-7,10-11,13-14H,8-9,12,24H2,1-2H3,(H,26,33);2-6,9-10,12-13H,7-8,11,23H2,1H3,(H,25,32)(H,33,34);2-6,9-10,12-13H,7-8,11H2,1H3,(H,23,33)(H,25,32);5H,2-4H2,1H3;1H4;;;1H2/q;;;;;2*+1;/p-2
• InChIKey: MHYZQVCLHNUYKE-UHFFFAOYSA-L
• XLogP: -3.11
• TPSA: 485.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.48
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of dilithium;4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;2-methyloxolane;hydroxide?

The IUPAC name of dilithium;4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;2-methyloxolane;hydroxide (CID 159563932) is dilithium;4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;2-methyloxolane;hydroxide.

What is the SMILES notation for dilithium;4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;2-methyloxolane;hydroxide?

The canonical SMILES for dilithium;4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;2-methyloxolane;hydroxide is C.CC1CCCO1.COC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cnn(CCN)c3)ccc2=O)c1.Cn1cc(NC(=O)c2cccc(Cn3nc(-c4cnn(CCN)c4)ccc3=O)c2)c(C(=O)[O-])n1.Cn1cc2c(n1)C(=O)NCCn1cc(cn1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.[Li+].[Li+].[OH-].

What is the InChIKey of dilithium;4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;2-methyloxolane;hydroxide?

The InChIKey is MHYZQVCLHNUYKE-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H24N8O4.C22H22N8O4.C22H20N8O3.C5H10O.CH4.2Li.H2O/c1-29-14-19(21(28-29)23(34)35-2)26-22(33)16-5-3-4-15(10-16)12-31-20(32)7-6-18(27-31)17-11-25-30(13-17)9-8-24;1-28-13-18(20(27-28)22(33)34)25-21(32)15-4-2-3-14(9-15)11-30-19(31)6-5-17(26-30)16-10-24-29(12-16)8-7-23;1-28-13-18-20(27-28)22(33)23-7-8-29-12-16(10-24-29)17-5-6-19(31)30(26-17)11-14-3-2-4-15(9-14)21(32)25-18;1-5-3-2-4-6-5;;;;/h3-7,10-11,13-14H,8-9,12,24H2,1-2H3,(H,26,33);2-6,9-10,12-13H,7-8,11,23H2,1H3,(H,25,32)(H,33,34);2-6,9-10,12-13H,7-8,11H2,1H3,(H,23,33)(H,25,32);5H,2-4H2,1H3;1H4;;;1H2/q;;;;;2*+1;/p-2.

What are the key properties of dilithium;4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;2-methyloxolane;hydroxide?

dilithium;4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;2-methyloxolane;hydroxide has a molecular weight of 1515.48 g/mol, XLogP of -3.11, 16 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;2-methyloxolane;hydroxide is sourced from PubChem (CID 159563932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).