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

C32H31FN4O3 — CID 59727231

IUPAC[6-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Nc2ccc(F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C32H31FN4O3/c33-23-7-9-24(10-8-23)34-31-18-27(32(38)37-15-3-4-25(37)19-36-13-1-2-14-36)26-16-21(5-11-28(26)35-31)22-6-12-29-30(17-22)40-20-39-29/h5-12,16-18,25H,1-4,13-15,19-20H2,(H,34,35)/t25-/m0/s1
InChIKeyBWGXIWCIFFTQGO-VWLOTQADSA-N
MW538.62 g/mol
LogP6.21
Rot. Bonds6

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

[6-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727231) has the molecular formula C32H31FN4O3 and a molecular weight of 538.62 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID59727231
Molecular FormulaC32H31FN4O3
Molecular Weight538.62 g/mol
Exact Mass538.24
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Nc2ccc(F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C32H31FN4O3/c33-23-7-9-24(10-8-23)34-31-18-27(32(38)37-15-3-4-25(37)19-36-13-1-2-14-36)26-16-21(5-11-28(26)35-31)22-6-12-29-30(17-22)40-20-39-29/h5-12,16-18,25H,1-4,13-15,19-20H2,(H,34,35)/t25-/m0/s1
InChIKeyBWGXIWCIFFTQGO-VWLOTQADSA-N
XLogP6.21
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727231) is [6-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)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-fluoroanilino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(Nc2ccc(F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is BWGXIWCIFFTQGO-VWLOTQADSA-N. The full InChI is InChI=1S/C32H31FN4O3/c33-23-7-9-24(10-8-23)34-31-18-27(32(38)37-15-3-4-25(37)19-36-13-1-2-14-36)26-16-21(5-11-28(26)35-31)22-6-12-29-30(17-22)40-20-39-29/h5-12,16-18,25H,1-4,13-15,19-20H2,(H,34,35)/t25-/m0/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 538.62 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).