sodium;3-cyclohexyl-16-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-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

C63H73N6NaO5 — CID 157148494

About sodium;3-cyclohexyl-16-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-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-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-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 157148494) has the molecular formula C63H73N6NaO5 and a molecular weight of 1017.30 g/mol. Its IUPAC name is sodium;3-cyclohexyl-16-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-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-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-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: 157148494
• Molecular Formula: C63H73N6NaO5
• Molecular Weight: 1017.30 g/mol
• Exact Mass: 1016.55
• IUPAC Name: sodium;3-cyclohexyl-16-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-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(C2CCNCC2)c2cccc-3c21.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C2CCNCC2)c2cccc-3c21.[Na+].[OH-]
• InChI: InChI=1S/C32H37N3O2.C31H35N3O2.Na.H2O/c1-37-32(36)23-11-12-25-28(19-23)35-18-6-17-34-20-27(21-13-15-33-16-14-21)24-9-5-10-26(30(24)34)31(35)29(25)22-7-3-2-4-8-22;35-31(36)22-10-11-24-27(18-22)34-17-5-16-33-19-26(20-12-14-32-15-13-20)23-8-4-9-25(29(23)33)30(34)28(24)21-6-2-1-3-7-21;;/h5,9-12,19-22,33H,2-4,6-8,13-18H2,1H3;4,8-11,18-21,32H,1-3,5-7,12-17H2,(H,35,36);;1H2/q;;+1;/p-1
• InChIKey: AKZGATGCCGRWBT-UHFFFAOYSA-M
• XLogP: 10.67
• TPSA: 137.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.30
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of sodium;3-cyclohexyl-16-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-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-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-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 157148494) is sodium;3-cyclohexyl-16-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-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-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-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-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-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(C2CCNCC2)c2cccc-3c21.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C2CCNCC2)c2cccc-3c21.[Na+].[OH-].

What is the InChIKey of sodium;3-cyclohexyl-16-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-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 AKZGATGCCGRWBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H37N3O2.C31H35N3O2.Na.H2O/c1-37-32(36)23-11-12-25-28(19-23)35-18-6-17-34-20-27(21-13-15-33-16-14-21)24-9-5-10-26(30(24)34)31(35)29(25)22-7-3-2-4-8-22;35-31(36)22-10-11-24-27(18-22)34-17-5-16-33-19-26(20-12-14-32-15-13-20)23-8-4-9-25(29(23)33)30(34)28(24)21-6-2-1-3-7-21;;/h5,9-12,19-22,33H,2-4,6-8,13-18H2,1H3;4,8-11,18-21,32H,1-3,5-7,12-17H2,(H,35,36);;1H2/q;;+1;/p-1.

What are the key properties of sodium;3-cyclohexyl-16-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-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-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-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 1017.30 g/mol, XLogP of 10.67, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-cyclohexyl-16-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-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 157148494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).