lithium (1S,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

C20H23LiN2O3 — CID 140621004

About lithium (1S,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

lithium (1S,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (PubChem CID 140621004) has the molecular formula C20H23LiN2O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is lithium (1S,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

Molecular Properties

• Compound Name: lithium (1S,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
• PubChem CID: 140621004
• Molecular Formula: C20H23LiN2O3
• Molecular Weight: 346.36 g/mol
• Exact Mass: 346.19
• IUPAC Name: lithium (1S,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
• SMILES: CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccc(O)cc45)[C@](C(=O)[O-])(C2)C13.[Li+]
• InChI: InChI=1S/C20H24N2O3.Li/c1-2-12-7-11-9-20(19(24)25)17-14(5-6-22(10-11)18(12)20)15-8-13(23)3-4-16(15)21-17;/h3-4,8,11-12,18,21,23H,2,5-7,9-10H2,1H3,(H,24,25);/q;+1/p-1/t11-,12-,18?,20+;/m0./s1
• InChIKey: RQOUJYIHYHOQNH-UIGSZBOZSA-M
• XLogP: -1.46
• TPSA: 79.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.36
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of lithium (1S,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

The IUPAC name of lithium (1S,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (CID 140621004) is lithium (1S,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

What is the SMILES notation for lithium (1S,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

The canonical SMILES for lithium (1S,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccc(O)cc45)[C@](C(=O)[O-])(C2)C13.[Li+].

What is the InChIKey of lithium (1S,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

The InChIKey is RQOUJYIHYHOQNH-UIGSZBOZSA-M. The full InChI is InChI=1S/C20H24N2O3.Li/c1-2-12-7-11-9-20(19(24)25)17-14(5-6-22(10-11)18(12)20)15-8-13(23)3-4-16(15)21-17;/h3-4,8,11-12,18,21,23H,2,5-7,9-10H2,1H3,(H,24,25);/q;+1/p-1/t11-,12-,18?,20+;/m0./s1.

What are the key properties of lithium (1S,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

lithium (1S,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate has a molecular weight of 346.36 g/mol, XLogP of -1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for lithium (1S,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is sourced from PubChem (CID 140621004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).