Lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide
C59H69LiN6O5 — CID 159499029
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAClithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide
SMILESCN(C)Cc1cc2cccc3c2n1CCCn1c-3c(C2CCCCC2)c2ccc(C(=O)O)cc21.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1c(CN(C)C)cc2cccc-3c21.[Li+].[OH-]
InChIInChI=1S/C30H35N3O2.C29H33N3O2.Li.H2O/c1-31(2)19-23-17-21-11-7-12-25-28(21)32(23)15-8-16-33-26-18-22(30(34)35-3)13-14-24(26)27(29(25)33)20-9-5-4-6-10-20;1-30(2)18-22-16-20-10-6-11-24-27(20)31(22)14-7-15-32-25-17-21(29(33)34)12-13-23(25)26(28(24)32)19-8-4-3-5-9-19;;/h7,11-14,17-18,20H,4-6,8-10,15-16,19H2,1-3H3;6,10-13,16-17,19H,3-5,7-9,14-15,18H2,1-2H3,(H,33,34);;1H2/q;;+1;/p-1
InChIKeyLZDOIEXMTCRCPF-UHFFFAOYSA-M
MW949.18 g/mol
LogP9.86
Rot. Bonds8
About Lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide
Lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide (PubChem CID 159499029) has the molecular formula C59H69LiN6O5 and a molecular weight of 949.18 g/mol. Its IUPAC name is lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide.
Molecular Properties
| Compound Name | Lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide |
|---|---|
| PubChem CID | 159499029 |
| Molecular Formula | C59H69LiN6O5 |
| Molecular Weight | 949.18 g/mol |
| Exact Mass | 948.55 |
| IUPAC Name | lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide |
| SMILES | CN(C)Cc1cc2cccc3c2n1CCCn1c-3c(C2CCCCC2)c2ccc(C(=O)O)cc21.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1c(CN(C)C)cc2cccc-3c21.[Li+].[OH-] |
| InChI | InChI=1S/C30H35N3O2.C29H33N3O2.Li.H2O/c1-31(2)19-23-17-21-11-7-12-25-28(21)32(23)15-8-16-33-26-18-22(30(34)35-3)13-14-24(26)27(29(25)33)20-9-5-4-6-10-20;1-30(2)18-22-16-20-10-6-11-24-27(20)31(22)14-7-15-32-25-17-21(29(33)34)12-13-23(25)26(28(24)32)19-8-4-3-5-9-19;;/h7,11-14,17-18,20H,4-6,8-10,15-16,19H2,1-3H3;6,10-13,16-17,19H,3-5,7-9,14-15,18H2,1-2H3,(H,33,34);;1H2/q;;+1;/p-1 |
| InChIKey | LZDOIEXMTCRCPF-UHFFFAOYSA-M |
| XLogP | 9.86 |
| TPSA | 119.80 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 71 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 949.18 |
| LogP ≤ 5 | 9.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of Lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide?
The IUPAC name of Lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide (CID 159499029) is lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide.
What is the SMILES notation for Lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide?
The canonical SMILES for Lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide is CN(C)Cc1cc2cccc3c2n1CCCn1c-3c(C2CCCCC2)c2ccc(C(=O)O)cc21.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1c(CN(C)C)cc2cccc-3c21.[Li+].[OH-].
What is the InChIKey of Lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide?
The InChIKey is LZDOIEXMTCRCPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H35N3O2.C29H33N3O2.Li.H2O/c1-31(2)19-23-17-21-11-7-12-25-28(21)32(23)15-8-16-33-26-18-22(30(34)35-3)13-14-24(26)27(29(25)33)20-9-5-4-6-10-20;1-30(2)18-22-16-20-10-6-11-24-27(20)31(22)14-7-15-32-25-17-21(29(33)34)12-13-23(25)26(28(24)32)19-8-4-3-5-9-19;;/h7,11-14,17-18,20H,4-6,8-10,15-16,19H2,1-3H3;6,10-13,16-17,19H,3-5,7-9,14-15,18H2,1-2H3,(H,33,34);;1H2/q;;+1;/p-1.
What are the key properties of Lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide?
Lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide has a molecular weight of 949.18 g/mol, XLogP of 9.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide is sourced from PubChem (CID 159499029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159499029 — identifiers, structure, computed properties (public domain)
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