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

C32H32ClN5O3 — CID 122589573

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

N-[2-chloro-5-(2,3-dihydro-1-benzofuran-6-carbonylamino)phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide (PubChem CID 122589573) has the molecular formula C32H32ClN5O3 and a molecular weight of 570.09 g/mol. Its IUPAC name is N-[2-chloro-5-(2,3-dihydro-1-benzofuran-6-carbonylamino)phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(2,3-dihydro-1-benzofuran-6-carbonylamino)phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide
• PubChem CID: 122589573
• Molecular Formula: C32H32ClN5O3
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.22
• IUPAC Name: N-[2-chloro-5-(2,3-dihydro-1-benzofuran-6-carbonylamino)phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide
• SMILES: CCN1CCN(Cc2ccc3cc(C(=O)Nc4cc(NC(=O)c5ccc6c(c5)OCC6)ccc4Cl)ccc3n2)CC1
• InChI: InChI=1S/C32H32ClN5O3/c1-2-37-12-14-38(15-13-37)20-26-7-5-22-17-23(6-10-28(22)34-26)32(40)36-29-19-25(8-9-27(29)33)35-31(39)24-4-3-21-11-16-41-30(21)18-24/h3-10,17-19H,2,11-16,20H2,1H3,(H,35,39)(H,36,40)
• InChIKey: DYXNVJHDWPODSX-UHFFFAOYSA-N
• XLogP: 5.47
• 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	570.09
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-chloro-5-(2,3-dihydro-1-benzofuran-6-carbonylamino)phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide (CID 122589573) is N-[2-chloro-5-(2,3-dihydro-1-benzofuran-6-carbonylamino)phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide.

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

The canonical SMILES for N-[2-chloro-5-(2,3-dihydro-1-benzofuran-6-carbonylamino)phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide is CCN1CCN(Cc2ccc3cc(C(=O)Nc4cc(NC(=O)c5ccc6c(c5)OCC6)ccc4Cl)ccc3n2)CC1.

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

The InChIKey is DYXNVJHDWPODSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O3/c1-2-37-12-14-38(15-13-37)20-26-7-5-22-17-23(6-10-28(22)34-26)32(40)36-29-19-25(8-9-27(29)33)35-31(39)24-4-3-21-11-16-41-30(21)18-24/h3-10,17-19H,2,11-16,20H2,1H3,(H,35,39)(H,36,40).

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

N-[2-chloro-5-(2,3-dihydro-1-benzofuran-6-carbonylamino)phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide has a molecular weight of 570.09 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(2,3-dihydro-1-benzofuran-6-carbonylamino)phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide is sourced from PubChem (CID 122589573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).