lithium;ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;9-ethynyl-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene;5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylic acid;1-(5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-9-yl)propan-1-one;propan-2-yl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;hydroxide

C78H70LiN25O8 — CID 162104195

About lithium;ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;9-ethynyl-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene;5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylic acid;1-(5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-9-yl)propan-1-one;propan-2-yl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;hydroxide

lithium;ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;9-ethynyl-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene;5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylic acid;1-(5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-9-yl)propan-1-one;propan-2-yl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;hydroxide (PubChem CID 162104195) has the molecular formula C78H70LiN25O8 and a molecular weight of 1492.53 g/mol. Its IUPAC name is lithium;ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;9-ethynyl-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene;5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylic acid;1-(5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-9-yl)propan-1-one;propan-2-yl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;9-ethynyl-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene;5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylic acid;1-(5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-9-yl)propan-1-one;propan-2-yl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;hydroxide
• PubChem CID: 162104195
• Molecular Formula: C78H70LiN25O8
• Molecular Weight: 1492.53 g/mol
• Exact Mass: 1491.60
• IUPAC Name: lithium;ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;9-ethynyl-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene;5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylic acid;1-(5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-9-yl)propan-1-one;propan-2-yl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;hydroxide
• SMILES: C#Cc1ncn2c1Cc1c(C)nnn1-c1ccccc1-2.CCC(=O)c1ncn2c1Cc1c(C)nnn1-c1ccccc1-2.CCOC(=O)c1ncn2c1Cc1c(C)nnn1-c1ccccc1-2.Cc1nnn2c1Cc1c(C(=O)O)ncn1-c1ccccc1-2.Cc1nnn2c1Cc1c(C(=O)OC(C)C)ncn1-c1ccccc1-2.[Li+].[OH-]
• InChI: InChI=1S/C17H17N5O2.C16H15N5O2.C16H15N5O.C15H11N5.C14H11N5O2.Li.H2O/c1-10(2)24-17(23)16-15-8-14-11(3)19-20-22(14)13-7-5-4-6-12(13)21(15)9-18-16;1-3-23-16(22)15-14-8-13-10(2)18-19-21(13)12-7-5-4-6-11(12)20(14)9-17-15;1-3-15(22)16-14-8-13-10(2)18-19-21(13)12-7-5-4-6-11(12)20(14)9-17-16;1-3-11-15-8-14-10(2)17-18-20(14)13-7-5-4-6-12(13)19(15)9-16-11;1-8-11-6-12-13(14(20)21)15-7-18(12)9-4-2-3-5-10(9)19(11)17-16-8;;/h4-7,9-10H,8H2,1-3H3;4-7,9H,3,8H2,1-2H3;4-7,9H,3,8H2,1-2H3;1,4-7,9H,8H2,2H3;2-5,7H,6H2,1H3,(H,20,21);;1H2/q;;;;;+1;/p-1
• InChIKey: ZFHBXANSHPJFBZ-UHFFFAOYSA-M
• XLogP: 6.17
• TPSA: 379.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 7
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1492.53
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;9-ethynyl-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene;5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylic acid;1-(5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-9-yl)propan-1-one;propan-2-yl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;hydroxide?

The IUPAC name of lithium;ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;9-ethynyl-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene;5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylic acid;1-(5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-9-yl)propan-1-one;propan-2-yl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;hydroxide (CID 162104195) is lithium;ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;9-ethynyl-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene;5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylic acid;1-(5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-9-yl)propan-1-one;propan-2-yl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;hydroxide.

What is the SMILES notation for lithium;ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;9-ethynyl-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene;5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylic acid;1-(5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-9-yl)propan-1-one;propan-2-yl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;hydroxide?

The canonical SMILES for lithium;ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;9-ethynyl-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene;5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylic acid;1-(5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-9-yl)propan-1-one;propan-2-yl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;hydroxide is C#Cc1ncn2c1Cc1c(C)nnn1-c1ccccc1-2.CCC(=O)c1ncn2c1Cc1c(C)nnn1-c1ccccc1-2.CCOC(=O)c1ncn2c1Cc1c(C)nnn1-c1ccccc1-2.Cc1nnn2c1Cc1c(C(=O)O)ncn1-c1ccccc1-2.Cc1nnn2c1Cc1c(C(=O)OC(C)C)ncn1-c1ccccc1-2.[Li+].[OH-].

What is the InChIKey of lithium;ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;9-ethynyl-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene;5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylic acid;1-(5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-9-yl)propan-1-one;propan-2-yl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;hydroxide?

The InChIKey is ZFHBXANSHPJFBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N5O2.C16H15N5O2.C16H15N5O.C15H11N5.C14H11N5O2.Li.H2O/c1-10(2)24-17(23)16-15-8-14-11(3)19-20-22(14)13-7-5-4-6-12(13)21(15)9-18-16;1-3-23-16(22)15-14-8-13-10(2)18-19-21(13)12-7-5-4-6-11(12)20(14)9-17-15;1-3-15(22)16-14-8-13-10(2)18-19-21(13)12-7-5-4-6-11(12)20(14)9-17-16;1-3-11-15-8-14-10(2)17-18-20(14)13-7-5-4-6-12(13)19(15)9-16-11;1-8-11-6-12-13(14(20)21)15-7-18(12)9-4-2-3-5-10(9)19(11)17-16-8;;/h4-7,9-10H,8H2,1-3H3;4-7,9H,3,8H2,1-2H3;4-7,9H,3,8H2,1-2H3;1,4-7,9H,8H2,2H3;2-5,7H,6H2,1H3,(H,20,21);;1H2/q;;;;;+1;/p-1.

What are the key properties of lithium;ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;9-ethynyl-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene;5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylic acid;1-(5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-9-yl)propan-1-one;propan-2-yl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;hydroxide?

lithium;ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;9-ethynyl-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene;5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylic acid;1-(5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-9-yl)propan-1-one;propan-2-yl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;hydroxide has a molecular weight of 1492.53 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;9-ethynyl-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene;5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylic acid;1-(5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-9-yl)propan-1-one;propan-2-yl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;hydroxide is sourced from PubChem (CID 162104195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).