3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

C35H33N5O4 — CID 11103879

About 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 11103879) has the molecular formula C35H33N5O4 and a molecular weight of 587.68 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
• PubChem CID: 11103879
• Molecular Formula: C35H33N5O4
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.25
• IUPAC Name: 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
• SMILES: O=c1c2c([nH]c3ccccc13)C(c1ccc3c(c1)CCO3)N(c1ncc(-c3ccc(OCCN4CCOCC4)cc3)cn1)C2
• InChI: InChI=1S/C35H33N5O4/c41-34-28-3-1-2-4-30(28)38-32-29(34)22-40(33(32)25-7-10-31-24(19-25)11-15-44-31)35-36-20-26(21-37-35)23-5-8-27(9-6-23)43-18-14-39-12-16-42-17-13-39/h1-10,19-21,33H,11-18,22H2,(H,38,41)
• InChIKey: FLQFFIKNQRJCOA-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?

The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 11103879) is 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?

The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is O=c1c2c([nH]c3ccccc13)C(c1ccc3c(c1)CCO3)N(c1ncc(-c3ccc(OCCN4CCOCC4)cc3)cn1)C2.

What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?

The InChIKey is FLQFFIKNQRJCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O4/c41-34-28-3-1-2-4-30(28)38-32-29(34)22-40(33(32)25-7-10-31-24(19-25)11-15-44-31)35-36-20-26(21-37-35)23-5-8-27(9-6-23)43-18-14-39-12-16-42-17-13-39/h1-10,19-21,33H,11-18,22H2,(H,38,41).

What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?

3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 587.68 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 11103879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).