N-cyclooctyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C29H44N4O3 — CID 22521860

About N-cyclooctyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

N-cyclooctyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22521860) has the molecular formula C29H44N4O3 and a molecular weight of 496.70 g/mol. Its IUPAC name is N-cyclooctyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-cyclooctyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22521860
• Molecular Formula: C29H44N4O3
• Molecular Weight: 496.70 g/mol
• Exact Mass: 496.34
• IUPAC Name: N-cyclooctyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CCC1CCCCN1CCCN1C(=O)c2cc3occc3n2CC1(C)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C29H44N4O3/c1-3-23-14-9-10-16-31(23)17-11-18-33-27(34)25-20-26-24(15-19-36-26)32(25)21-29(33,2)28(35)30-22-12-7-5-4-6-8-13-22/h15,19-20,22-23H,3-14,16-18,21H2,1-2H3,(H,30,35)
• InChIKey: USBLMRWLZXNQLB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.70
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of N-cyclooctyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22521860) is N-cyclooctyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for N-cyclooctyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for N-cyclooctyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCC1CCCCN1CCCN1C(=O)c2cc3occc3n2CC1(C)C(=O)NC1CCCCCCC1.

What is the InChIKey of N-cyclooctyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is USBLMRWLZXNQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O3/c1-3-23-14-9-10-16-31(23)17-11-18-33-27(34)25-20-26-24(15-19-36-26)32(25)21-29(33,2)28(35)30-22-12-7-5-4-6-8-13-22/h15,19-20,22-23H,3-14,16-18,21H2,1-2H3,(H,30,35).

What are the key properties of N-cyclooctyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

N-cyclooctyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 496.70 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclooctyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 22521860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).