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;methyl 3-cyclohexyl-16-(1,2,3,6-tetrahydropyridin-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

C95H107N9O6 — CID 159342136

About 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;methyl 3-cyclohexyl-16-(1,2,3,6-tetrahydropyridin-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-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;methyl 3-cyclohexyl-16-(1,2,3,6-tetrahydropyridin-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 159342136) has the molecular formula C95H107N9O6 and a molecular weight of 1470.96 g/mol. Its IUPAC name is 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;methyl 3-cyclohexyl-16-(1,2,3,6-tetrahydropyridin-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-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;methyl 3-cyclohexyl-16-(1,2,3,6-tetrahydropyridin-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: 159342136
• Molecular Formula: C95H107N9O6
• Molecular Weight: 1470.96 g/mol
• Exact Mass: 1469.83
• IUPAC Name: 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;methyl 3-cyclohexyl-16-(1,2,3,6-tetrahydropyridin-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: COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C2=CCNCC2)c2cccc-3c21.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C2CCNCC2)c2cccc-3c21.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C2CCNCC2)c2cccc-3c21
• InChI: InChI=1S/C32H37N3O2.C32H35N3O2.C31H35N3O2/c2*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;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;5,9-13,19-20,22,33H,2-4,6-8,14-18H2,1H3;4,8-11,18-21,32H,1-3,5-7,12-17H2,(H,35,36)
• InChIKey: LGGPXCZVKQPRGB-UHFFFAOYSA-N
• XLogP: 20.73
• TPSA: 155.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1470.96
LogP ≤ 5	20.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 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;methyl 3-cyclohexyl-16-(1,2,3,6-tetrahydropyridin-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-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;methyl 3-cyclohexyl-16-(1,2,3,6-tetrahydropyridin-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 159342136) is 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;methyl 3-cyclohexyl-16-(1,2,3,6-tetrahydropyridin-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-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;methyl 3-cyclohexyl-16-(1,2,3,6-tetrahydropyridin-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-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;methyl 3-cyclohexyl-16-(1,2,3,6-tetrahydropyridin-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 COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C2=CCNCC2)c2cccc-3c21.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C2CCNCC2)c2cccc-3c21.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C2CCNCC2)c2cccc-3c21.

What is the InChIKey of 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;methyl 3-cyclohexyl-16-(1,2,3,6-tetrahydropyridin-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 LGGPXCZVKQPRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O2.C32H35N3O2.C31H35N3O2/c2*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;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;5,9-13,19-20,22,33H,2-4,6-8,14-18H2,1H3;4,8-11,18-21,32H,1-3,5-7,12-17H2,(H,35,36).

What are the key properties of 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;methyl 3-cyclohexyl-16-(1,2,3,6-tetrahydropyridin-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-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;methyl 3-cyclohexyl-16-(1,2,3,6-tetrahydropyridin-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 1470.96 g/mol, XLogP of 20.73, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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;methyl 3-cyclohexyl-16-(1,2,3,6-tetrahydropyridin-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 159342136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).