N-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

C26H30N4O5 — CID 155479370

About N-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

N-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide (PubChem CID 155479370) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• PubChem CID: 155479370
• Molecular Formula: C26H30N4O5
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.22
• IUPAC Name: N-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• SMILES: COc1ccc(-c2cccc3c2OC(CNC(=O)c2ccc(CN4CCN(C)CC4)o2)CO3)nc1
• InChI: InChI=1S/C26H30N4O5/c1-29-10-12-30(13-11-29)16-19-7-9-24(34-19)26(31)28-15-20-17-33-23-5-3-4-21(25(23)35-20)22-8-6-18(32-2)14-27-22/h3-9,14,20H,10-13,15-17H2,1-2H3,(H,28,31)
• InChIKey: HJHKOWHVVSGAAK-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 89.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide?

The IUPAC name of N-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide (CID 155479370) is N-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide?

The canonical SMILES for N-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide is COc1ccc(-c2cccc3c2OC(CNC(=O)c2ccc(CN4CCN(C)CC4)o2)CO3)nc1.

What is the InChIKey of N-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide?

The InChIKey is HJHKOWHVVSGAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-29-10-12-30(13-11-29)16-19-7-9-24(34-19)26(31)28-15-20-17-33-23-5-3-4-21(25(23)35-20)22-8-6-18(32-2)14-27-22/h3-9,14,20H,10-13,15-17H2,1-2H3,(H,28,31).

What are the key properties of N-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide?

N-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 155479370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).