N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

C29H30N4O6 — CID 98413064

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 98413064) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 98413064
• Molecular Formula: C29H30N4O6
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C[C@H]2CCCO2)C(=O)Nc2cccc(C#N)c2)o1
• InChI: InChI=1S/C29H30N4O6/c1-20-7-9-25(39-20)17-32(15-22-8-10-26-27(13-22)38-19-37-26)28(34)18-33(16-24-6-3-11-36-24)29(35)31-23-5-2-4-21(12-23)14-30/h2,4-5,7-10,12-13,24H,3,6,11,15-19H2,1H3,(H,31,35)/t24-/m1/s1
• InChIKey: QGTBHVGQSJTNIY-XMMPIXPASA-N
• XLogP: 4.43
• TPSA: 117.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 98413064) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C[C@H]2CCCO2)C(=O)Nc2cccc(C#N)c2)o1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The InChIKey is QGTBHVGQSJTNIY-XMMPIXPASA-N. The full InChI is InChI=1S/C29H30N4O6/c1-20-7-9-25(39-20)17-32(15-22-8-10-26-27(13-22)38-19-37-26)28(34)18-33(16-24-6-3-11-36-24)29(35)31-23-5-2-4-21(12-23)14-30/h2,4-5,7-10,12-13,24H,3,6,11,15-19H2,1H3,(H,31,35)/t24-/m1/s1.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 530.58 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 98413064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).