sodium;3-cyclohexyl-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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

C81H93N6NaO7 — CID 159818735

About sodium;3-cyclohexyl-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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

sodium;3-cyclohexyl-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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 159818735) has the molecular formula C81H93N6NaO7 and a molecular weight of 1285.66 g/mol. Its IUPAC name is sodium;3-cyclohexyl-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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: sodium;3-cyclohexyl-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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: 159818735
• Molecular Formula: C81H93N6NaO7
• Molecular Weight: 1285.66 g/mol
• Exact Mass: 1284.70
• IUPAC Name: sodium;3-cyclohexyl-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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: COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C2CCN(CCOCc4ccccc4)CC2)c2cccc-3c21.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C2CCN(CCOCc4ccccc4)CC2)c2cccc-3c21.[Na+].[OH-]
• InChI: InChI=1S/C41H47N3O3.C40H45N3O3.Na.H2O/c1-46-41(45)32-16-17-34-37(26-32)44-21-9-20-43-27-36(30-18-22-42(23-19-30)24-25-47-28-29-10-4-2-5-11-29)33-14-8-15-35(39(33)43)40(44)38(34)31-12-6-3-7-13-31;44-40(45)31-15-16-33-36(25-31)43-20-8-19-42-26-35(29-17-21-41(22-18-29)23-24-46-27-28-9-3-1-4-10-28)32-13-7-14-34(38(32)42)39(43)37(33)30-11-5-2-6-12-30;;/h2,4-5,8,10-11,14-17,26-27,30-31H,3,6-7,9,12-13,18-25,28H2,1H3;1,3-4,7,9-10,13-16,25-26,29-30H,2,5-6,8,11-12,17-24,27H2,(H,44,45);;1H2/q;;+1;/p-1
• InChIKey: NLYNYTNGOXCGBW-UHFFFAOYSA-M
• XLogP: 14.53
• TPSA: 138.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.66
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;3-cyclohexyl-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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 sodium;3-cyclohexyl-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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 159818735) is sodium;3-cyclohexyl-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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 sodium;3-cyclohexyl-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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 sodium;3-cyclohexyl-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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 COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C2CCN(CCOCc4ccccc4)CC2)c2cccc-3c21.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C2CCN(CCOCc4ccccc4)CC2)c2cccc-3c21.[Na+].[OH-].

What is the InChIKey of sodium;3-cyclohexyl-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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 NLYNYTNGOXCGBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H47N3O3.C40H45N3O3.Na.H2O/c1-46-41(45)32-16-17-34-37(26-32)44-21-9-20-43-27-36(30-18-22-42(23-19-30)24-25-47-28-29-10-4-2-5-11-29)33-14-8-15-35(39(33)43)40(44)38(34)31-12-6-3-7-13-31;44-40(45)31-15-16-33-36(25-31)43-20-8-19-42-26-35(29-17-21-41(22-18-29)23-24-46-27-28-9-3-1-4-10-28)32-13-7-14-34(38(32)42)39(43)37(33)30-11-5-2-6-12-30;;/h2,4-5,8,10-11,14-17,26-27,30-31H,3,6-7,9,12-13,18-25,28H2,1H3;1,3-4,7,9-10,13-16,25-26,29-30H,2,5-6,8,11-12,17-24,27H2,(H,44,45);;1H2/q;;+1;/p-1.

What are the key properties of sodium;3-cyclohexyl-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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?

sodium;3-cyclohexyl-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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 1285.66 g/mol, XLogP of 14.53, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-cyclohexyl-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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-16-[1-(2-phenylmethoxyethyl)piperidin-4-yl]-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 159818735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).