N-[[(3R)-5-(4-amino-6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

C26H31N5O5 — CID 139348274

About N-[[(3R)-5-(4-amino-6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

N-[[(3R)-5-(4-amino-6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide (PubChem CID 139348274) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[[(3R)-5-(4-amino-6-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-[[(3R)-5-(4-amino-6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• PubChem CID: 139348274
• Molecular Formula: C26H31N5O5
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.23
• IUPAC Name: N-[[(3R)-5-(4-amino-6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• SMILES: COc1cc(N)cc(-c2cccc3c2O[C@H](CNC(=O)c2ccc(CN4CCN(C)CC4)o2)CO3)n1
• InChI: InChI=1S/C26H31N5O5/c1-30-8-10-31(11-9-30)15-18-6-7-23(35-18)26(32)28-14-19-16-34-22-5-3-4-20(25(22)36-19)21-12-17(27)13-24(29-21)33-2/h3-7,12-13,19H,8-11,14-16H2,1-2H3,(H2,27,29)(H,28,32)/t19-/m1/s1
• InChIKey: COWQTRDYTLWFHQ-LJQANCHMSA-N
• XLogP: 2.25
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-5-(4-amino-6-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-[[(3R)-5-(4-amino-6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide (CID 139348274) is N-[[(3R)-5-(4-amino-6-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-[[(3R)-5-(4-amino-6-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-[[(3R)-5-(4-amino-6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide is COc1cc(N)cc(-c2cccc3c2O[C@H](CNC(=O)c2ccc(CN4CCN(C)CC4)o2)CO3)n1.

What is the InChIKey of N-[[(3R)-5-(4-amino-6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide?

The InChIKey is COWQTRDYTLWFHQ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-30-8-10-31(11-9-30)15-18-6-7-23(35-18)26(32)28-14-19-16-34-22-5-3-4-20(25(22)36-19)21-12-17(27)13-24(29-21)33-2/h3-7,12-13,19H,8-11,14-16H2,1-2H3,(H2,27,29)(H,28,32)/t19-/m1/s1.

What are the key properties of N-[[(3R)-5-(4-amino-6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide?

N-[[(3R)-5-(4-amino-6-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 493.56 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R)-5-(4-amino-6-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 139348274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).