[6-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C34H32FN3O3 — CID 59727482

About [6-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[6-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727482) has the molecular formula C34H32FN3O3 and a molecular weight of 549.65 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 59727482
• Molecular Formula: C34H32FN3O3
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.24
• IUPAC Name: [6-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: O=C(c1cc(/C=C/c2ccc(F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C34H32FN3O3/c35-26-10-5-23(6-11-26)7-12-27-20-30(34(39)38-17-3-4-28(38)21-37-15-1-2-16-37)29-18-24(8-13-31(29)36-27)25-9-14-32-33(19-25)41-22-40-32/h5-14,18-20,28H,1-4,15-17,21-22H2/b12-7+/t28-/m0/s1
• InChIKey: JMFCWMCVIOADJV-XFNDTEKISA-N
• XLogP: 6.64
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727482) is [6-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(/C=C/c2ccc(F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1.

What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The InChIKey is JMFCWMCVIOADJV-XFNDTEKISA-N. The full InChI is InChI=1S/C34H32FN3O3/c35-26-10-5-23(6-11-26)7-12-27-20-30(34(39)38-17-3-4-28(38)21-37-15-1-2-16-37)29-18-24(8-13-31(29)36-27)25-9-14-32-33(19-25)41-22-40-32/h5-14,18-20,28H,1-4,15-17,21-22H2/b12-7+/t28-/m0/s1.

What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

[6-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 549.65 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).