[6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C33H41N5O4 — CID 59727637

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

[6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727637) has the molecular formula C33H41N5O4 and a molecular weight of 571.72 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 59727637
• Molecular Formula: C33H41N5O4
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.32
• IUPAC Name: [6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: COCCN1CCN(c2cc(C(=O)N3CCC[C@H]3CN3CCCC3)c3cc(-c4ccc5c(c4)OCO5)ccc3n2)CC1
• InChI: InChI=1S/C33H41N5O4/c1-40-18-17-35-13-15-37(16-14-35)32-21-28(33(39)38-12-4-5-26(38)22-36-10-2-3-11-36)27-19-24(6-8-29(27)34-32)25-7-9-30-31(20-25)42-23-41-30/h6-9,19-21,26H,2-5,10-18,22-23H2,1H3/t26-/m0/s1
• InChIKey: HILMEQBASPPTHX-SANMLTNESA-N
• XLogP: 4.10
• TPSA: 70.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727637) is [6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]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-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is COCCN1CCN(c2cc(C(=O)N3CCC[C@H]3CN3CCCC3)c3cc(-c4ccc5c(c4)OCO5)ccc3n2)CC1.

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

The InChIKey is HILMEQBASPPTHX-SANMLTNESA-N. The full InChI is InChI=1S/C33H41N5O4/c1-40-18-17-35-13-15-37(16-14-35)32-21-28(33(39)38-12-4-5-26(38)22-36-10-2-3-11-36)27-19-24(6-8-29(27)34-32)25-7-9-30-31(20-25)42-23-41-30/h6-9,19-21,26H,2-5,10-18,22-23H2,1H3/t26-/m0/s1.

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

[6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 571.72 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).