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

C32H32N4O3 — CID 59727663

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

[2-anilino-6-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727663) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is [2-anilino-6-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-anilino-6-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 59727663
• Molecular Formula: C32H32N4O3
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.25
• IUPAC Name: [2-anilino-6-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: O=C(c1cc(Nc2ccccc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C32H32N4O3/c37-32(36-16-6-9-25(36)20-35-14-4-5-15-35)27-19-31(33-24-7-2-1-3-8-24)34-28-12-10-22(17-26(27)28)23-11-13-29-30(18-23)39-21-38-29/h1-3,7-8,10-13,17-19,25H,4-6,9,14-16,20-21H2,(H,33,34)/t25-/m0/s1
• InChIKey: FSAWYNZDXMDNLV-VWLOTQADSA-N
• XLogP: 6.07
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-anilino-6-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727663) is [2-anilino-6-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

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

The canonical SMILES for [2-anilino-6-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(Nc2ccccc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1.

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

The InChIKey is FSAWYNZDXMDNLV-VWLOTQADSA-N. The full InChI is InChI=1S/C32H32N4O3/c37-32(36-16-6-9-25(36)20-35-14-4-5-15-35)27-19-31(33-24-7-2-1-3-8-24)34-28-12-10-22(17-26(27)28)23-11-13-29-30(18-23)39-21-38-29/h1-3,7-8,10-13,17-19,25H,4-6,9,14-16,20-21H2,(H,33,34)/t25-/m0/s1.

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

[2-anilino-6-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 520.63 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-anilino-6-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).