3-(1,3-benzodioxol-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

C35H31N3O6 — CID 11039211

About 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

3-(1,3-benzodioxol-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 11039211) has the molecular formula C35H31N3O6 and a molecular weight of 589.65 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
• PubChem CID: 11039211
• Molecular Formula: C35H31N3O6
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.22
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
• SMILES: O=C(c1ccc(-c2ccc(OCCN3CCCC3)cc2)o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H31N3O6/c39-34-25-5-1-2-6-27(25)36-32-26(34)20-38(33(32)23-9-12-29-31(19-23)43-21-42-29)35(40)30-14-13-28(44-30)22-7-10-24(11-8-22)41-18-17-37-15-3-4-16-37/h1-2,5-14,19,33H,3-4,15-18,20-21H2,(H,36,39)
• InChIKey: OLQNPCDTUVACCH-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 97.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 11039211) is 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

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

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is O=C(c1ccc(-c2ccc(OCCN3CCCC3)cc2)o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?

The InChIKey is OLQNPCDTUVACCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O6/c39-34-25-5-1-2-6-27(25)36-32-26(34)20-38(33(32)23-9-12-29-31(19-23)43-21-42-29)35(40)30-14-13-28(44-30)22-7-10-24(11-8-22)41-18-17-37-15-3-4-16-37/h1-2,5-14,19,33H,3-4,15-18,20-21H2,(H,36,39).

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

3-(1,3-benzodioxol-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 589.65 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 11039211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).