3-cyclohexyl-16-(1-methylpiperidin-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-methylpiperidin-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;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

C97H113N9O6 — CID 157273116

About 3-cyclohexyl-16-(1-methylpiperidin-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-methylpiperidin-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;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

3-cyclohexyl-16-(1-methylpiperidin-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-methylpiperidin-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;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 (PubChem CID 157273116) has the molecular formula C97H113N9O6 and a molecular weight of 1501.03 g/mol. Its IUPAC name is 3-cyclohexyl-16-(1-methylpiperidin-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-methylpiperidin-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;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.

Molecular Properties

• Compound Name: 3-cyclohexyl-16-(1-methylpiperidin-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-methylpiperidin-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;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
• PubChem CID: 157273116
• Molecular Formula: C97H113N9O6
• Molecular Weight: 1501.03 g/mol
• Exact Mass: 1499.88
• IUPAC Name: 3-cyclohexyl-16-(1-methylpiperidin-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-methylpiperidin-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;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
• SMILES: CN1CCC(c2cn3c4c(cccc24)-c2c(C4CCCCC4)c4ccc(C(=O)O)cc4n2CCC3)CC1.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C2CCN(C)CC2)c2cccc-3c21.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C2CCNCC2)c2cccc-3c21
• InChI: InChI=1S/C33H39N3O2.2C32H37N3O2/c1-34-18-14-22(15-19-34)28-21-35-16-7-17-36-29-20-24(33(37)38-2)12-13-26(29)30(23-8-4-3-5-9-23)32(36)27-11-6-10-25(28)31(27)35;1-37-32(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;1-33-17-13-21(14-18-33)27-20-34-15-6-16-35-28-19-23(32(36)37)11-12-25(28)29(22-7-3-2-4-8-22)31(35)26-10-5-9-24(27)30(26)34/h6,10-13,20-23H,3-5,7-9,14-19H2,1-2H3;5,9-12,19-22,33H,2-4,6-8,13-18H2,1H3;5,9-12,19-22H,2-4,6-8,13-18H2,1H3,(H,36,37)
• InChIKey: AYTQZSFLUKGHGD-UHFFFAOYSA-N
• XLogP: 21.50
• TPSA: 137.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.03
LogP ≤ 5	21.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-16-(1-methylpiperidin-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-methylpiperidin-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;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?

The IUPAC name of 3-cyclohexyl-16-(1-methylpiperidin-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-methylpiperidin-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;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 (CID 157273116) is 3-cyclohexyl-16-(1-methylpiperidin-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-methylpiperidin-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;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.

What is the SMILES notation for 3-cyclohexyl-16-(1-methylpiperidin-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-methylpiperidin-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;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?

The canonical SMILES for 3-cyclohexyl-16-(1-methylpiperidin-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-methylpiperidin-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;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 is CN1CCC(c2cn3c4c(cccc24)-c2c(C4CCCCC4)c4ccc(C(=O)O)cc4n2CCC3)CC1.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C2CCN(C)CC2)c2cccc-3c21.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C2CCNCC2)c2cccc-3c21.

What is the InChIKey of 3-cyclohexyl-16-(1-methylpiperidin-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-methylpiperidin-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;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?

The InChIKey is AYTQZSFLUKGHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O2.2C32H37N3O2/c1-34-18-14-22(15-19-34)28-21-35-16-7-17-36-29-20-24(33(37)38-2)12-13-26(29)30(23-8-4-3-5-9-23)32(36)27-11-6-10-25(28)31(27)35;1-37-32(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;1-33-17-13-21(14-18-33)27-20-34-15-6-16-35-28-19-23(32(36)37)11-12-25(28)29(22-7-3-2-4-8-22)31(35)26-10-5-9-24(27)30(26)34/h6,10-13,20-23H,3-5,7-9,14-19H2,1-2H3;5,9-12,19-22,33H,2-4,6-8,13-18H2,1H3;5,9-12,19-22H,2-4,6-8,13-18H2,1H3,(H,36,37).

What are the key properties of 3-cyclohexyl-16-(1-methylpiperidin-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-methylpiperidin-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;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?

3-cyclohexyl-16-(1-methylpiperidin-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-methylpiperidin-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;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 has a molecular weight of 1501.03 g/mol, XLogP of 21.50, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-16-(1-methylpiperidin-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-methylpiperidin-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;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 is sourced from PubChem (CID 157273116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).