lithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide

C47H47LiN12O5 — CID 163697469

IUPAClithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide
SMILESCOC(=O)c1ccc(NC2CCn3nnc(C)c3-c3ccc(-c4cnn(C)c4)cc32)cc1.Cc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1ccc(C(=O)O)cc1)CC2.[Li+].[OH-]
InChIInChI=1S/C24H24N6O2.C23H22N6O2.Li.H2O/c1-15-23-20-9-6-17(18-13-25-29(2)14-18)12-21(20)22(10-11-30(23)28-27-15)26-19-7-4-16(5-8-19)24(31)32-3;1-14-22-19-8-5-16(17-12-24-28(2)13-17)11-20(19)21(9-10-29(22)27-26-14)25-18-6-3-15(4-7-18)23(30)31;;/h4-9,12-14,22,26H,10-11H2,1-3H3;3-8,11-13,21,25H,9-10H2,1-2H3,(H,30,31);;1H2/q;;+1;/p-1
InChIKeyJYDLDZPBQIFATG-UHFFFAOYSA-M
MW866.91 g/mol
LogP4.73
Rot. Bonds8

About lithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide

lithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide (PubChem CID 163697469) has the molecular formula C47H47LiN12O5 and a molecular weight of 866.91 g/mol. Its IUPAC name is lithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide.

Molecular Properties

Compound Namelithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide
PubChem CID163697469
Molecular FormulaC47H47LiN12O5
Molecular Weight866.91 g/mol
Exact Mass866.40
IUPAC Namelithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide
SMILESCOC(=O)c1ccc(NC2CCn3nnc(C)c3-c3ccc(-c4cnn(C)c4)cc32)cc1.Cc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1ccc(C(=O)O)cc1)CC2.[Li+].[OH-]
InChIInChI=1S/C24H24N6O2.C23H22N6O2.Li.H2O/c1-15-23-20-9-6-17(18-13-25-29(2)14-18)12-21(20)22(10-11-30(23)28-27-15)26-19-7-4-16(5-8-19)24(31)32-3;1-14-22-19-8-5-16(17-12-24-28(2)13-17)11-20(19)21(9-10-29(22)27-26-14)25-18-6-3-15(4-7-18)23(30)31;;/h4-9,12-14,22,26H,10-11H2,1-3H3;3-8,11-13,21,25H,9-10H2,1-2H3,(H,30,31);;1H2/q;;+1;/p-1
InChIKeyJYDLDZPBQIFATG-UHFFFAOYSA-M
XLogP4.73
TPSA214.72 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.91
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze lithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide?
The IUPAC name of lithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide (CID 163697469) is lithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide.
What is the SMILES notation for lithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide?
The canonical SMILES for lithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide is COC(=O)c1ccc(NC2CCn3nnc(C)c3-c3ccc(-c4cnn(C)c4)cc32)cc1.Cc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1ccc(C(=O)O)cc1)CC2.[Li+].[OH-].
What is the InChIKey of lithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide?
The InChIKey is JYDLDZPBQIFATG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24N6O2.C23H22N6O2.Li.H2O/c1-15-23-20-9-6-17(18-13-25-29(2)14-18)12-21(20)22(10-11-30(23)28-27-15)26-19-7-4-16(5-8-19)24(31)32-3;1-14-22-19-8-5-16(17-12-24-28(2)13-17)11-20(19)21(9-10-29(22)27-26-14)25-18-6-3-15(4-7-18)23(30)31;;/h4-9,12-14,22,26H,10-11H2,1-3H3;3-8,11-13,21,25H,9-10H2,1-2H3,(H,30,31);;1H2/q;;+1;/p-1.
What are the key properties of lithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide?
lithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide has a molecular weight of 866.91 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide is sourced from PubChem (CID 163697469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).