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

C32H38N4O4 — CID 59727344

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

[6-(1,3-benzodioxol-5-yl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727344) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-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-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 59727344
• Molecular Formula: C32H38N4O4
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.29
• IUPAC Name: [6-(1,3-benzodioxol-5-yl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: COC[C@@H]1CCCN1c1cc(C(=O)N2CCC[C@H]2CN2CCCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
• InChI: InChI=1S/C32H38N4O4/c1-38-20-25-7-5-14-35(25)31-18-27(32(37)36-15-4-6-24(36)19-34-12-2-3-13-34)26-16-22(8-10-28(26)33-31)23-9-11-29-30(17-23)40-21-39-29/h8-11,16-18,24-25H,2-7,12-15,19-21H2,1H3/t24-,25-/m0/s1
• InChIKey: DGUYDTNIYDOGGP-DQEYMECFSA-N
• XLogP: 4.95
• TPSA: 67.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-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-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727344) is [6-(1,3-benzodioxol-5-yl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-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-[(2S)-2-(methoxymethyl)pyrrolidin-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-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is COC[C@@H]1CCCN1c1cc(C(=O)N2CCC[C@H]2CN2CCCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1.

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

The InChIKey is DGUYDTNIYDOGGP-DQEYMECFSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-38-20-25-7-5-14-35(25)31-18-27(32(37)36-15-4-6-24(36)19-34-12-2-3-13-34)26-16-22(8-10-28(26)33-31)23-9-11-29-30(17-23)40-21-39-29/h8-11,16-18,24-25H,2-7,12-15,19-21H2,1H3/t24-,25-/m0/s1.

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

[6-(1,3-benzodioxol-5-yl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 542.68 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(1,3-benzodioxol-5-yl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).