3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid

C33H38N4O2 — CID 25266358

About 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid

3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid (PubChem CID 25266358) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
• PubChem CID: 25266358
• Molecular Formula: C33H38N4O2
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.30
• IUPAC Name: 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
• SMILES: O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCN1CCCCC1)c1c-3ccc2ncccc12
• InChI: InChI=1S/C33H38N4O2/c38-33(39)24-11-12-26-29(22-24)37-21-20-36(19-18-35-16-5-2-6-17-35)31-25-10-7-15-34-28(25)14-13-27(31)32(37)30(26)23-8-3-1-4-9-23/h7,10-15,22-23H,1-6,8-9,16-21H2,(H,38,39)
• InChIKey: DOQJBVMIXXAYRC-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?

The IUPAC name of 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid (CID 25266358) is 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid.

What is the SMILES notation for 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?

The canonical SMILES for 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCN1CCCCC1)c1c-3ccc2ncccc12.

What is the InChIKey of 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?

The InChIKey is DOQJBVMIXXAYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2/c38-33(39)24-11-12-26-29(22-24)37-21-20-36(19-18-35-16-5-2-6-17-35)31-25-10-7-15-34-28(25)14-13-27(31)32(37)30(26)23-8-3-1-4-9-23/h7,10-15,22-23H,1-6,8-9,16-21H2,(H,38,39).

What are the key properties of 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?

3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid has a molecular weight of 522.69 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid is sourced from PubChem (CID 25266358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).