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

C34H36N4O4 — CID 59727286

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

[6-(1,3-benzodioxol-5-yl)-2-[(2-hydroxy-2-phenylethyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727286) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[(2-hydroxy-2-phenylethyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-(1,3-benzodioxol-5-yl)-2-[(2-hydroxy-2-phenylethyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 59727286
• Molecular Formula: C34H36N4O4
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.27
• IUPAC Name: [6-(1,3-benzodioxol-5-yl)-2-[(2-hydroxy-2-phenylethyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: O=C(c1cc(NCC(O)c2ccccc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C34H36N4O4/c39-30(23-7-2-1-3-8-23)20-35-33-19-28(34(40)38-16-6-9-26(38)21-37-14-4-5-15-37)27-17-24(10-12-29(27)36-33)25-11-13-31-32(18-25)42-22-41-31/h1-3,7-8,10-13,17-19,26,30,39H,4-6,9,14-16,20-22H2,(H,35,36)/t26-,30?/m0/s1
• InChIKey: SFGWMNZZVCVHLP-PKMDPOOCSA-N
• XLogP: 5.48
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[(2-hydroxy-2-phenylethyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727286) is [6-(1,3-benzodioxol-5-yl)-2-[(2-hydroxy-2-phenylethyl)amino]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-[(2-hydroxy-2-phenylethyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[(2-hydroxy-2-phenylethyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(NCC(O)c2ccccc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1.

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

The InChIKey is SFGWMNZZVCVHLP-PKMDPOOCSA-N. The full InChI is InChI=1S/C34H36N4O4/c39-30(23-7-2-1-3-8-23)20-35-33-19-28(34(40)38-16-6-9-26(38)21-37-14-4-5-15-37)27-17-24(10-12-29(27)36-33)25-11-13-31-32(18-25)42-22-41-31/h1-3,7-8,10-13,17-19,26,30,39H,4-6,9,14-16,20-22H2,(H,35,36)/t26-,30?/m0/s1.

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

[6-(1,3-benzodioxol-5-yl)-2-[(2-hydroxy-2-phenylethyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 564.69 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(1,3-benzodioxol-5-yl)-2-[(2-hydroxy-2-phenylethyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).