2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)-N-(oxolan-2-ylmethyl)acetamide

C29H30N6O7 — CID 3175039

About 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)-N-(oxolan-2-ylmethyl)acetamide

2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3175039) has the molecular formula C29H30N6O7 and a molecular weight of 574.59 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 3175039
• Molecular Formula: C29H30N6O7
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.22
• IUPAC Name: 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)C(C(=O)NCC3CCCO3)c3ccco3)n2)cc1
• InChI: InChI=1S/C29H30N6O7/c1-38-21-9-7-20(8-10-21)28-31-33-35(32-28)17-26(36)34(16-19-6-11-23-25(14-19)42-18-41-23)27(24-5-3-13-40-24)29(37)30-15-22-4-2-12-39-22/h3,5-11,13-14,22,27H,2,4,12,15-18H2,1H3,(H,30,37)
• InChIKey: ADJGNOQRSAYVFB-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 143.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 3175039) is 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)C(C(=O)NCC3CCCO3)c3ccco3)n2)cc1.

What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is ADJGNOQRSAYVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O7/c1-38-21-9-7-20(8-10-21)28-31-33-35(32-28)17-26(36)34(16-19-6-11-23-25(14-19)42-18-41-23)27(24-5-3-13-40-24)29(37)30-15-22-4-2-12-39-22/h3,5-11,13-14,22,27H,2,4,12,15-18H2,1H3,(H,30,37).

What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)-N-(oxolan-2-ylmethyl)acetamide?

2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 574.59 g/mol, XLogP of 2.74, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3175039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).