N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-methylphenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide

C33H35N5O3 — CID 122589579

About N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-methylphenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide

N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-methylphenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide (PubChem CID 122589579) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-methylphenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-methylphenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide
• PubChem CID: 122589579
• Molecular Formula: C33H35N5O3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.27
• IUPAC Name: N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-methylphenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide
• SMILES: CCN1CCN(Cc2ccc3cc(C(=O)Nc4cc(NC(=O)c5ccc6c(c5)OCC6)ccc4C)ccc3n2)CC1
• InChI: InChI=1S/C33H35N5O3/c1-3-37-13-15-38(16-14-37)21-28-10-7-24-18-25(8-11-29(24)34-28)33(40)36-30-20-27(9-4-22(30)2)35-32(39)26-6-5-23-12-17-41-31(23)19-26/h4-11,18-20H,3,12-17,21H2,1-2H3,(H,35,39)(H,36,40)
• InChIKey: LGFUMZWNKITKSI-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-methylphenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide?

The IUPAC name of N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-methylphenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide (CID 122589579) is N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-methylphenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide.

What is the SMILES notation for N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-methylphenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide?

The canonical SMILES for N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-methylphenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide is CCN1CCN(Cc2ccc3cc(C(=O)Nc4cc(NC(=O)c5ccc6c(c5)OCC6)ccc4C)ccc3n2)CC1.

What is the InChIKey of N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-methylphenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide?

The InChIKey is LGFUMZWNKITKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3/c1-3-37-13-15-38(16-14-37)21-28-10-7-24-18-25(8-11-29(24)34-28)33(40)36-30-20-27(9-4-22(30)2)35-32(39)26-6-5-23-12-17-41-31(23)19-26/h4-11,18-20H,3,12-17,21H2,1-2H3,(H,35,39)(H,36,40).

What are the key properties of N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-methylphenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide?

N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-methylphenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide has a molecular weight of 549.68 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-methylphenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide is sourced from PubChem (CID 122589579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).