3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(quinolin-2-ylmethyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide

C32H36N4O4 — CID 91401758

About 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(quinolin-2-ylmethyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide

3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(quinolin-2-ylmethyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 91401758) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(quinolin-2-ylmethyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(quinolin-2-ylmethyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 91401758
• Molecular Formula: C32H36N4O4
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.27
• IUPAC Name: 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(quinolin-2-ylmethyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)NC(CC(C)C)C(=O)N[C@H]2CCCN(Cc3ccc4ccccc4n3)CC2=O)oc2ccccc12
• InChI: InChI=1S/C32H36N4O4/c1-20(2)17-27(35-32(39)30-21(3)24-10-5-7-13-29(24)40-30)31(38)34-26-12-8-16-36(19-28(26)37)18-23-15-14-22-9-4-6-11-25(22)33-23/h4-7,9-11,13-15,20,26-27H,8,12,16-19H2,1-3H3,(H,34,38)(H,35,39)/t26-,27?/m0/s1
• InChIKey: FOBDGQBBTFXNBN-QBHOUYDASA-N
• XLogP: 4.78
• TPSA: 104.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(quinolin-2-ylmethyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(quinolin-2-ylmethyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide (CID 91401758) is 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(quinolin-2-ylmethyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(quinolin-2-ylmethyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(quinolin-2-ylmethyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(CC(C)C)C(=O)N[C@H]2CCCN(Cc3ccc4ccccc4n3)CC2=O)oc2ccccc12.

What is the InChIKey of 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(quinolin-2-ylmethyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is FOBDGQBBTFXNBN-QBHOUYDASA-N. The full InChI is InChI=1S/C32H36N4O4/c1-20(2)17-27(35-32(39)30-21(3)24-10-5-7-13-29(24)40-30)31(38)34-26-12-8-16-36(19-28(26)37)18-23-15-14-22-9-4-6-11-25(22)33-23/h4-7,9-11,13-15,20,26-27H,8,12,16-19H2,1-3H3,(H,34,38)(H,35,39)/t26-,27?/m0/s1.

What are the key properties of 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(quinolin-2-ylmethyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(quinolin-2-ylmethyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(quinolin-2-ylmethyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 91401758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).