lithium;(3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid;methyl (3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylate;hydroxide

C43H49Cl2LiN12O5 — CID 162114319

About lithium;(3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid;methyl (3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylate;hydroxide

lithium;(3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid;methyl (3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylate;hydroxide (PubChem CID 162114319) has the molecular formula C43H49Cl2LiN12O5 and a molecular weight of 891.79 g/mol. Its IUPAC name is lithium;(3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid;methyl (3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;(3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid;methyl (3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylate;hydroxide
• PubChem CID: 162114319
• Molecular Formula: C43H49Cl2LiN12O5
• Molecular Weight: 891.79 g/mol
• Exact Mass: 890.35
• IUPAC Name: lithium;(3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid;methyl (3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylate;hydroxide
• SMILES: COC(=O)[C@@H]1CCCN(c2ncnc3c2CN(c2cc(Cl)nc4[nH]ccc24)[C@H](C)C3)C1.C[C@@H]1Cc2ncnc(N3CCC[C@@H](C(=O)O)C3)c2CN1c1cc(Cl)nc2[nH]ccc12.[Li+].[OH-]
• InChI: InChI=1S/C22H25ClN6O2.C21H23ClN6O2.Li.H2O/c1-13-8-17-16(11-29(13)18-9-19(23)27-20-15(18)5-6-24-20)21(26-12-25-17)28-7-3-4-14(10-28)22(30)31-2;1-12-7-16-15(10-28(12)17-8-18(22)26-19-14(17)4-5-23-19)20(25-11-24-16)27-6-2-3-13(9-27)21(29)30;;/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,24,27);4-5,8,11-13H,2-3,6-7,9-10H2,1H3,(H,23,26)(H,29,30);;1H2/q;;+1;/p-1/t13-,14-;12-,13-;;/m11../s1
• InChIKey: ZGOIEJKFWOTJGM-WJNZMKAFSA-M
• XLogP: 3.43
• TPSA: 215.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.79
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;(3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid;methyl (3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylate;hydroxide?

The IUPAC name of lithium;(3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid;methyl (3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylate;hydroxide (CID 162114319) is lithium;(3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid;methyl (3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylate;hydroxide.

What is the SMILES notation for lithium;(3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid;methyl (3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylate;hydroxide?

The canonical SMILES for lithium;(3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid;methyl (3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylate;hydroxide is COC(=O)[C@@H]1CCCN(c2ncnc3c2CN(c2cc(Cl)nc4[nH]ccc24)[C@H](C)C3)C1.C[C@@H]1Cc2ncnc(N3CCC[C@@H](C(=O)O)C3)c2CN1c1cc(Cl)nc2[nH]ccc12.[Li+].[OH-].

What is the InChIKey of lithium;(3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid;methyl (3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylate;hydroxide?

The InChIKey is ZGOIEJKFWOTJGM-WJNZMKAFSA-M. The full InChI is InChI=1S/C22H25ClN6O2.C21H23ClN6O2.Li.H2O/c1-13-8-17-16(11-29(13)18-9-19(23)27-20-15(18)5-6-24-20)21(26-12-25-17)28-7-3-4-14(10-28)22(30)31-2;1-12-7-16-15(10-28(12)17-8-18(22)26-19-14(17)4-5-23-19)20(25-11-24-16)27-6-2-3-13(9-27)21(29)30;;/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,24,27);4-5,8,11-13H,2-3,6-7,9-10H2,1H3,(H,23,26)(H,29,30);;1H2/q;;+1;/p-1/t13-,14-;12-,13-;;/m11../s1.

What are the key properties of lithium;(3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid;methyl (3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylate;hydroxide?

lithium;(3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid;methyl (3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylate;hydroxide has a molecular weight of 891.79 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid;methyl (3R)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carboxylate;hydroxide is sourced from PubChem (CID 162114319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).