N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-(furan-2-yl)acetamide

C28H36N6O6 — CID 3174893

About N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-(furan-2-yl)acetamide

N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-(furan-2-yl)acetamide (PubChem CID 3174893) has the molecular formula C28H36N6O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-(furan-2-yl)acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-(furan-2-yl)acetamide
• PubChem CID: 3174893
• Molecular Formula: C28H36N6O6
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.27
• IUPAC Name: N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-(furan-2-yl)acetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCCC3)c3ccco3)n2)cc1OC
• InChI: InChI=1S/C28H36N6O6/c1-37-22-13-12-19(16-24(22)38-2)27-30-32-34(31-27)18-25(35)33(17-21-10-6-14-39-21)26(23-11-7-15-40-23)28(36)29-20-8-4-3-5-9-20/h7,11-13,15-16,20-21,26H,3-6,8-10,14,17-18H2,1-2H3,(H,29,36)
• InChIKey: NIUYIHVAUORJIF-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 133.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-(furan-2-yl)acetamide?

The IUPAC name of N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-(furan-2-yl)acetamide (CID 3174893) is N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-(furan-2-yl)acetamide.

What is the SMILES notation for N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-(furan-2-yl)acetamide?

The canonical SMILES for N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-(furan-2-yl)acetamide is COc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCCC3)c3ccco3)n2)cc1OC.

What is the InChIKey of N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-(furan-2-yl)acetamide?

The InChIKey is NIUYIHVAUORJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O6/c1-37-22-13-12-19(16-24(22)38-2)27-30-32-34(31-27)18-25(35)33(17-21-10-6-14-39-21)26(23-11-7-15-40-23)28(36)29-20-8-4-3-5-9-20/h7,11-13,15-16,20-21,26H,3-6,8-10,14,17-18H2,1-2H3,(H,29,36).

What are the key properties of N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-(furan-2-yl)acetamide?

N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-(furan-2-yl)acetamide has a molecular weight of 552.63 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-(furan-2-yl)acetamide is sourced from PubChem (CID 3174893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).