3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid

C30H29N5O2 — CID 59664938

About 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid

3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid (PubChem CID 59664938) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
• PubChem CID: 59664938
• Molecular Formula: C30H29N5O2
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.23
• IUPAC Name: 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
• SMILES: Cc1nccnc1-c1cc2c3c(ccc2[nH]1)-c1c(C2CCCCC2)c2ccc(C(=O)O)cc2n1CCN3
• InChI: InChI=1S/C30H29N5O2/c1-17-27(32-12-11-31-17)24-16-22-23(34-24)10-9-21-28(22)33-13-14-35-25-15-19(30(36)37)7-8-20(25)26(29(21)35)18-5-3-2-4-6-18/h7-12,15-16,18,33-34H,2-6,13-14H2,1H3,(H,36,37)
• InChIKey: FTQLCPCZSOBEOY-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 95.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid?

The IUPAC name of 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid (CID 59664938) is 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid.

What is the SMILES notation for 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid?

The canonical SMILES for 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid is Cc1nccnc1-c1cc2c3c(ccc2[nH]1)-c1c(C2CCCCC2)c2ccc(C(=O)O)cc2n1CCN3.

What is the InChIKey of 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid?

The InChIKey is FTQLCPCZSOBEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-17-27(32-12-11-31-17)24-16-22-23(34-24)10-9-21-28(22)33-13-14-35-25-15-19(30(36)37)7-8-20(25)26(29(21)35)18-5-3-2-4-6-18/h7-12,15-16,18,33-34H,2-6,13-14H2,1H3,(H,36,37).

What are the key properties of 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid?

3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid has a molecular weight of 491.60 g/mol, XLogP of 6.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid is sourced from PubChem (CID 59664938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).