3-cyclohexyl-16-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-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;oxolane

C67H82N8O7 — CID 157366965

About 3-cyclohexyl-16-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-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;oxolane

3-cyclohexyl-16-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-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;oxolane (PubChem CID 157366965) has the molecular formula C67H82N8O7 and a molecular weight of 1111.44 g/mol. Its IUPAC name is 3-cyclohexyl-16-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-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;oxolane.

Molecular Properties

• Compound Name: 3-cyclohexyl-16-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-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;oxolane
• PubChem CID: 157366965
• Molecular Formula: C67H82N8O7
• Molecular Weight: 1111.44 g/mol
• Exact Mass: 1110.63
• IUPAC Name: 3-cyclohexyl-16-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-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;oxolane
• SMILES: C1CCOC1.CN(C)CCNC(=O)c1cn2c3c(cccc13)-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1CCC2.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C(=O)NCCN(C)C)c2cccc-3c21
• InChI: InChI=1S/C32H38N4O3.C31H36N4O3.C4H8O/c1-34(2)18-15-33-31(37)26-20-35-16-8-17-36-27-19-22(32(38)39-3)13-14-24(27)28(21-9-5-4-6-10-21)30(36)25-12-7-11-23(26)29(25)35;1-33(2)17-14-32-30(36)25-19-34-15-7-16-35-26-18-21(31(37)38)12-13-23(26)27(20-8-4-3-5-9-20)29(35)24-11-6-10-22(25)28(24)34;1-2-4-5-3-1/h7,11-14,19-21H,4-6,8-10,15-18H2,1-3H3,(H,33,37);6,10-13,18-20H,3-5,7-9,14-17H2,1-2H3,(H,32,36)(H,37,38);1-4H2
• InChIKey: BJHLQMMCICMEJY-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 157.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.44
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-16-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-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;oxolane?

The IUPAC name of 3-cyclohexyl-16-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-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;oxolane (CID 157366965) is 3-cyclohexyl-16-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-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;oxolane.

What is the SMILES notation for 3-cyclohexyl-16-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-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;oxolane?

The canonical SMILES for 3-cyclohexyl-16-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-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;oxolane is C1CCOC1.CN(C)CCNC(=O)c1cn2c3c(cccc13)-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1CCC2.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C(=O)NCCN(C)C)c2cccc-3c21.

What is the InChIKey of 3-cyclohexyl-16-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-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;oxolane?

The InChIKey is BJHLQMMCICMEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3.C31H36N4O3.C4H8O/c1-34(2)18-15-33-31(37)26-20-35-16-8-17-36-27-19-22(32(38)39-3)13-14-24(27)28(21-9-5-4-6-10-21)30(36)25-12-7-11-23(26)29(25)35;1-33(2)17-14-32-30(36)25-19-34-15-7-16-35-26-18-21(31(37)38)12-13-23(26)27(20-8-4-3-5-9-20)29(35)24-11-6-10-22(25)28(24)34;1-2-4-5-3-1/h7,11-14,19-21H,4-6,8-10,15-18H2,1-3H3,(H,33,37);6,10-13,18-20H,3-5,7-9,14-17H2,1-2H3,(H,32,36)(H,37,38);1-4H2.

What are the key properties of 3-cyclohexyl-16-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-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;oxolane?

3-cyclohexyl-16-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-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;oxolane has a molecular weight of 1111.44 g/mol, XLogP of 12.29, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-16-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-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;oxolane is sourced from PubChem (CID 157366965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).