dilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide

C76H77Li2N21O13 — CID 157388104

IUPACdilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide
SMILESC.CC1CCCO1.COC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cncc(CN)c3)ccc2=O)c1.Cn1cc(NC(=O)c2cccc(Cn3nc(-c4cncc(CN)c4)ccc3=O)c2)c(C(=O)[O-])n1.Cn1cc2c(n1)C(=O)NCc1cncc(c1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.[Li+].[Li+].[OH-]
InChIInChI=1S/C24H23N7O4.C23H21N7O4.C23H19N7O3.C5H10O.CH4.2Li.H2O/c1-30-14-20(22(29-30)24(34)35-2)27-23(33)17-5-3-4-15(8-17)13-31-21(32)7-6-19(28-31)18-9-16(10-25)11-26-12-18;1-29-13-19(21(28-29)23(33)34)26-22(32)16-4-2-3-14(7-16)12-30-20(31)6-5-18(27-30)17-8-15(9-24)10-25-11-17;1-29-13-19-21(28-29)23(33)25-10-15-8-17(11-24-9-15)18-5-6-20(31)30(27-18)12-14-3-2-4-16(7-14)22(32)26-19;1-5-3-2-4-6-5;;;;/h3-9,11-12,14H,10,13,25H2,1-2H3,(H,27,33);2-8,10-11,13H,9,12,24H2,1H3,(H,26,32)(H,33,34);2-9,11,13H,10,12H2,1H3,(H,25,33)(H,26,32);5H,2-4H2,1H3;1H4;;;1H2/q;;;;;2*+1;/p-2
InChIKeyMUYSHQMXWRXDHV-UHFFFAOYSA-L
MW1506.47 g/mol
LogP-1.02
Rot. Bonds14

About dilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide

dilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide (PubChem CID 157388104) has the molecular formula C76H77Li2N21O13 and a molecular weight of 1506.47 g/mol. Its IUPAC name is dilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide.

Molecular Properties

Compound Namedilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide
PubChem CID157388104
Molecular FormulaC76H77Li2N21O13
Molecular Weight1506.47 g/mol
Exact Mass1505.63
IUPAC Namedilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide
SMILESC.CC1CCCO1.COC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cncc(CN)c3)ccc2=O)c1.Cn1cc(NC(=O)c2cccc(Cn3nc(-c4cncc(CN)c4)ccc3=O)c2)c(C(=O)[O-])n1.Cn1cc2c(n1)C(=O)NCc1cncc(c1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.[Li+].[Li+].[OH-]
InChIInChI=1S/C24H23N7O4.C23H21N7O4.C23H19N7O3.C5H10O.CH4.2Li.H2O/c1-30-14-20(22(29-30)24(34)35-2)27-23(33)17-5-3-4-15(8-17)13-31-21(32)7-6-19(28-31)18-9-16(10-25)11-26-12-18;1-29-13-19(21(28-29)23(33)34)26-22(32)16-4-2-3-14(7-16)12-30-20(31)6-5-18(27-30)17-8-15(9-24)10-25-11-17;1-29-13-19-21(28-29)23(33)25-10-15-8-17(11-24-9-15)18-5-6-20(31)30(27-18)12-14-3-2-4-16(7-14)22(32)26-19;1-5-3-2-4-6-5;;;;/h3-9,11-12,14H,10,13,25H2,1-2H3,(H,27,33);2-8,10-11,13H,9,12,24H2,1H3,(H,26,32)(H,33,34);2-9,11,13H,10,12H2,1H3,(H,25,33)(H,26,32);5H,2-4H2,1H3;1H4;;;1H2/q;;;;;2*+1;/p-2
InChIKeyMUYSHQMXWRXDHV-UHFFFAOYSA-L
XLogP-1.02
TPSA470.90 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds14
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001506.47
LogP ≤ 5-1.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Analyze dilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide with MolForge

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Related Compounds

4-({6-[1-(6-Amino-hexyl)-1H-pyrazol-4-yl]-pyridine-2-carbonyl}-amino)-1-(tetrahydro-pyran-4-yl)-1H-pyrazole-3-carboxylic acid methyl ester
CID 122445332
4-(3-{3-[5-(tert-Butoxycarbonylamino-methyl)-pyridin-3-yl]-6-oxo-6H-pyridazin-1-ylmethyl}-benzoylamino)-1-methyl-1H-pyrazole-3-carboxylic acid methyl ester
CID 122445444
4-{3-[3-(5-Aminomethyl-pyridin-3-yl)-6-oxo-6H-pyridazin-1-ylmethyl]-benzoylamino}-1-methyl-1H-pyrazole-3-carboxylic acid methyl ester
CID 122445455
4-({6-[1-(6-tert-Butoxycarbonylamino-hexyl)-1H-pyrazol-4-yl]-pyridine-2-carbonyl}-amino)-1-(tetrahydro-pyran-4-yl)-1H-pyrazole-3-carboxylic acid methyl ester
CID 122447598
Methyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
CID 122471476
Methyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
CID 122485092
Methyl 1-methyl-4-[[3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
CID 129034176
ethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
CID 145134305
Ethane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
CID 145134318
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;oxolan-2-ol;hydroxide
CID 157168074
N-(cyclohexylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;N-(cyclohexylmethyl)-3-[[4-(triazol-2-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate;methyl 3-[[4-(triazol-2-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate
CID 157298165
17-Methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;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;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione
CID 157356209

Frequently Asked Questions

What is the IUPAC name of dilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide?
The IUPAC name of dilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide (CID 157388104) is dilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide.
What is the SMILES notation for dilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide?
The canonical SMILES for dilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide is C.CC1CCCO1.COC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cncc(CN)c3)ccc2=O)c1.Cn1cc(NC(=O)c2cccc(Cn3nc(-c4cncc(CN)c4)ccc3=O)c2)c(C(=O)[O-])n1.Cn1cc2c(n1)C(=O)NCc1cncc(c1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.[Li+].[Li+].[OH-].
What is the InChIKey of dilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide?
The InChIKey is MUYSHQMXWRXDHV-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H23N7O4.C23H21N7O4.C23H19N7O3.C5H10O.CH4.2Li.H2O/c1-30-14-20(22(29-30)24(34)35-2)27-23(33)17-5-3-4-15(8-17)13-31-21(32)7-6-19(28-31)18-9-16(10-25)11-26-12-18;1-29-13-19(21(28-29)23(33)34)26-22(32)16-4-2-3-14(7-16)12-30-20(31)6-5-18(27-30)17-8-15(9-24)10-25-11-17;1-29-13-19-21(28-29)23(33)25-10-15-8-17(11-24-9-15)18-5-6-20(31)30(27-18)12-14-3-2-4-16(7-14)22(32)26-19;1-5-3-2-4-6-5;;;;/h3-9,11-12,14H,10,13,25H2,1-2H3,(H,27,33);2-8,10-11,13H,9,12,24H2,1H3,(H,26,32)(H,33,34);2-9,11,13H,10,12H2,1H3,(H,25,33)(H,26,32);5H,2-4H2,1H3;1H4;;;1H2/q;;;;;2*+1;/p-2.
What are the key properties of dilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide?
dilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide has a molecular weight of 1506.47 g/mol, XLogP of -1.02, 14 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide is sourced from PubChem (CID 157388104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).