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

C27H33N5O5 — CID 153328839

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

N-[[(3R)-5-(4-amino-6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide (PubChem CID 153328839) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 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-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide
• PubChem CID: 153328839
• Molecular Formula: C27H33N5O5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.25
• IUPAC Name: N-[[(3R)-5-(4-amino-6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide
• SMILES: COc1cc(N)cc(-c2cccc3c2O[C@H](CNC(=O)c2ccc(CCN4CCN(C)CC4)o2)CO3)n1
• InChI: InChI=1S/C27H33N5O5/c1-31-10-12-32(13-11-31)9-8-19-6-7-24(36-19)27(33)29-16-20-17-35-23-5-3-4-21(26(23)37-20)22-14-18(28)15-25(30-22)34-2/h3-7,14-15,20H,8-13,16-17H2,1-2H3,(H2,28,30)(H,29,33)/t20-/m1/s1
• InChIKey: ZTCWVZVMRMXPNN-HXUWFJFHSA-N
• XLogP: 2.29
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	2.29
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-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide (CID 153328839) is N-[[(3R)-5-(4-amino-6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide is COc1cc(N)cc(-c2cccc3c2O[C@H](CNC(=O)c2ccc(CCN4CCN(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-[2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide?

The InChIKey is ZTCWVZVMRMXPNN-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-31-10-12-32(13-11-31)9-8-19-6-7-24(36-19)27(33)29-16-20-17-35-23-5-3-4-21(26(23)37-20)22-14-18(28)15-25(30-22)34-2/h3-7,14-15,20H,8-13,16-17H2,1-2H3,(H2,28,30)(H,29,33)/t20-/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-[2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide?

N-[[(3R)-5-(4-amino-6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 2.29, 8 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-[2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 153328839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).