3-cyclohexyl-15-propyl-10,19-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-1(20),2,4(9),5,7,14,16,18(21)-octaene-7-carboxylic acid;3-cyclohexyl-16-propyl-1,10-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-2,4(9),5,7,14(21),15,17,19-octaene-7-carboxylic acid

C58H64N4O4 — CID 90700119

About 3-cyclohexyl-15-propyl-10,19-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-1(20),2,4(9),5,7,14,16,18(21)-octaene-7-carboxylic acid;3-cyclohexyl-16-propyl-1,10-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-2,4(9),5,7,14(21),15,17,19-octaene-7-carboxylic acid

3-cyclohexyl-15-propyl-10,19-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-1(20),2,4(9),5,7,14,16,18(21)-octaene-7-carboxylic acid;3-cyclohexyl-16-propyl-1,10-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-2,4(9),5,7,14(21),15,17,19-octaene-7-carboxylic acid (PubChem CID 90700119) has the molecular formula C58H64N4O4 and a molecular weight of 881.17 g/mol. Its IUPAC name is 3-cyclohexyl-15-propyl-10,19-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-1(20),2,4(9),5,7,14,16,18(21)-octaene-7-carboxylic acid;3-cyclohexyl-16-propyl-1,10-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-2,4(9),5,7,14(21),15,17,19-octaene-7-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclohexyl-15-propyl-10,19-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-1(20),2,4(9),5,7,14,16,18(21)-octaene-7-carboxylic acid;3-cyclohexyl-16-propyl-1,10-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-2,4(9),5,7,14(21),15,17,19-octaene-7-carboxylic acid
• PubChem CID: 90700119
• Molecular Formula: C58H64N4O4
• Molecular Weight: 881.17 g/mol
• Exact Mass: 880.49
• IUPAC Name: 3-cyclohexyl-15-propyl-10,19-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-1(20),2,4(9),5,7,14,16,18(21)-octaene-7-carboxylic acid;3-cyclohexyl-16-propyl-1,10-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-2,4(9),5,7,14(21),15,17,19-octaene-7-carboxylic acid
• SMILES: CCCc1cc2c3c(ccn3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3CCC2)c1.CCCc1ccc2[nH]cc3c2c1CCCn1c-3c(C2CCCCC2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/2C29H32N2O2/c1-2-7-18-12-14-24-27-21(18)10-6-15-31-25-16-20(29(32)33)11-13-22(25)26(19-8-4-3-5-9-19)28(31)23(27)17-30-24;1-2-7-19-16-21-10-6-14-30-25-18-23(29(32)33)11-12-24(25)26(20-8-4-3-5-9-20)28(30)31-15-13-22(17-19)27(21)31/h11-14,16-17,19,30H,2-10,15H2,1H3,(H,32,33);11-13,15-18,20H,2-10,14H2,1H3,(H,32,33)
• InChIKey: LFERHTAIBQLYOP-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 105.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.17
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-15-propyl-10,19-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-1(20),2,4(9),5,7,14,16,18(21)-octaene-7-carboxylic acid;3-cyclohexyl-16-propyl-1,10-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-2,4(9),5,7,14(21),15,17,19-octaene-7-carboxylic acid?

The IUPAC name of 3-cyclohexyl-15-propyl-10,19-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-1(20),2,4(9),5,7,14,16,18(21)-octaene-7-carboxylic acid;3-cyclohexyl-16-propyl-1,10-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-2,4(9),5,7,14(21),15,17,19-octaene-7-carboxylic acid (CID 90700119) is 3-cyclohexyl-15-propyl-10,19-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-1(20),2,4(9),5,7,14,16,18(21)-octaene-7-carboxylic acid;3-cyclohexyl-16-propyl-1,10-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-2,4(9),5,7,14(21),15,17,19-octaene-7-carboxylic acid.

What is the SMILES notation for 3-cyclohexyl-15-propyl-10,19-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-1(20),2,4(9),5,7,14,16,18(21)-octaene-7-carboxylic acid;3-cyclohexyl-16-propyl-1,10-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-2,4(9),5,7,14(21),15,17,19-octaene-7-carboxylic acid?

The canonical SMILES for 3-cyclohexyl-15-propyl-10,19-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-1(20),2,4(9),5,7,14,16,18(21)-octaene-7-carboxylic acid;3-cyclohexyl-16-propyl-1,10-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-2,4(9),5,7,14(21),15,17,19-octaene-7-carboxylic acid is CCCc1cc2c3c(ccn3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3CCC2)c1.CCCc1ccc2[nH]cc3c2c1CCCn1c-3c(C2CCCCC2)c2ccc(C(=O)O)cc21.

What is the InChIKey of 3-cyclohexyl-15-propyl-10,19-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-1(20),2,4(9),5,7,14,16,18(21)-octaene-7-carboxylic acid;3-cyclohexyl-16-propyl-1,10-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-2,4(9),5,7,14(21),15,17,19-octaene-7-carboxylic acid?

The InChIKey is LFERHTAIBQLYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H32N2O2/c1-2-7-18-12-14-24-27-21(18)10-6-15-31-25-16-20(29(32)33)11-13-22(25)26(19-8-4-3-5-9-19)28(31)23(27)17-30-24;1-2-7-19-16-21-10-6-14-30-25-18-23(29(32)33)11-12-24(25)26(20-8-4-3-5-9-20)28(30)31-15-13-22(17-19)27(21)31/h11-14,16-17,19,30H,2-10,15H2,1H3,(H,32,33);11-13,15-18,20H,2-10,14H2,1H3,(H,32,33).

What are the key properties of 3-cyclohexyl-15-propyl-10,19-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-1(20),2,4(9),5,7,14,16,18(21)-octaene-7-carboxylic acid;3-cyclohexyl-16-propyl-1,10-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-2,4(9),5,7,14(21),15,17,19-octaene-7-carboxylic acid?

3-cyclohexyl-15-propyl-10,19-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-1(20),2,4(9),5,7,14,16,18(21)-octaene-7-carboxylic acid;3-cyclohexyl-16-propyl-1,10-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-2,4(9),5,7,14(21),15,17,19-octaene-7-carboxylic acid has a molecular weight of 881.17 g/mol, XLogP of 14.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-15-propyl-10,19-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-1(20),2,4(9),5,7,14,16,18(21)-octaene-7-carboxylic acid;3-cyclohexyl-16-propyl-1,10-diazapentacyclo[12.6.1.02,10.04,9.018,21]henicosa-2,4(9),5,7,14(21),15,17,19-octaene-7-carboxylic acid is sourced from PubChem (CID 90700119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).