N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-2-oxoethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide

C₄₀H₃₆N₄O₈ — CID 175541089

About N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-2-oxoethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide

N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-2-oxoethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide (PubChem CID 175541089) has the molecular formula C₄₀H₃₆N₄O₈ and a molecular weight of 700.75 g/mol. Its IUPAC name is N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-2-oxoethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-2-oxoethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
• PubChem CID: 175541089
• Molecular Formula: C₄₀H₃₆N₄O₈
• Molecular Weight: 700.75 g/mol
• Exact Mass: 700.25
• IUPAC Name: N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-2-oxoethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
• SMILES: COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(CC(=O)N3CCc4c(oc5cc(OC)c(OC)cc45)C3)cc2)cc1OC
• InChI: InChI=1S/C40H36N4O8/c1-48-33-17-28-27-13-14-44(22-37(27)52-32(28)20-36(33)51-4)38(45)15-23-9-11-26(12-10-23)42-40(47)29-18-34(49-2)35(50-3)19-31(29)43-39(46)25-16-24-7-5-6-8-30(24)41-21-25/h5-12,16-21H,13-15,22H2,1-4H3,(H,42,47)(H,43,46)
• InChIKey: MLPUGUBFGUCEHP-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 141.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.75
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-2-oxoethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?

The IUPAC name of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-2-oxoethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide (CID 175541089) is N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-2-oxoethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-2-oxoethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?

The canonical SMILES for N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-2-oxoethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide is COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(CC(=O)N3CCc4c(oc5cc(OC)c(OC)cc45)C3)cc2)cc1OC.

What is the InChIKey of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-2-oxoethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?

The InChIKey is MLPUGUBFGUCEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4O8/c1-48-33-17-28-27-13-14-44(22-37(27)52-32(28)20-36(33)51-4)38(45)15-23-9-11-26(12-10-23)42-40(47)29-18-34(49-2)35(50-3)19-31(29)43-39(46)25-16-24-7-5-6-8-30(24)41-21-25/h5-12,16-21H,13-15,22H2,1-4H3,(H,42,47)(H,43,46).

What are the key properties of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-2-oxoethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?

N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-2-oxoethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide has a molecular weight of 700.75 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-2-oxoethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide is sourced from PubChem (CID 175541089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175541089 — identifiers, structure, computed properties (public domain)

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