[3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]phenyl]-morpholin-4-ylmethanone

C33H35N5O4 — CID 122648805

About [3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]phenyl]-morpholin-4-ylmethanone

[3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 122648805) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is [3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]phenyl]-morpholin-4-ylmethanone
• PubChem CID: 122648805
• Molecular Formula: C33H35N5O4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.27
• IUPAC Name: [3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]phenyl]-morpholin-4-ylmethanone
• SMILES: COc1cc(C(=O)N2CCOCC2)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12
• InChI: InChI=1S/C33H35N5O4/c1-40-29-19-22(32(39)38-14-17-41-18-15-38)5-6-25(29)26-4-2-3-23-20-35-33(37-30(23)26)36-28-8-7-24(21-9-12-34-13-10-21)27-11-16-42-31(27)28/h2-8,19-21,34H,9-18H2,1H3,(H,35,36,37)
• InChIKey: BLEHMADUXJJGFB-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]phenyl]-morpholin-4-ylmethanone?

The IUPAC name of [3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]phenyl]-morpholin-4-ylmethanone (CID 122648805) is [3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]phenyl]-morpholin-4-ylmethanone.

What is the SMILES notation for [3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]phenyl]-morpholin-4-ylmethanone?

The canonical SMILES for [3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]phenyl]-morpholin-4-ylmethanone is COc1cc(C(=O)N2CCOCC2)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12.

What is the InChIKey of [3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]phenyl]-morpholin-4-ylmethanone?

The InChIKey is BLEHMADUXJJGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-40-29-19-22(32(39)38-14-17-41-18-15-38)5-6-25(29)26-4-2-3-23-20-35-33(37-30(23)26)36-28-8-7-24(21-9-12-34-13-10-21)27-11-16-42-31(27)28/h2-8,19-21,34H,9-18H2,1H3,(H,35,36,37).

What are the key properties of [3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]phenyl]-morpholin-4-ylmethanone?

[3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 565.67 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 122648805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).