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

C32H33N5O3 — CID 59727654

IUPAC[6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(NCc2ccncc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C32H33N5O3/c38-32(37-15-3-4-25(37)20-36-13-1-2-14-36)27-18-31(34-19-22-9-11-33-12-10-22)35-28-7-5-23(16-26(27)28)24-6-8-29-30(17-24)40-21-39-29/h5-12,16-18,25H,1-4,13-15,19-21H2,(H,34,35)/t25-/m0/s1
InChIKeyPZRCGRGEOHOSLA-VWLOTQADSA-N
MW535.65 g/mol
LogP5.34
Rot. Bonds7

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

[6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727654) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID59727654
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(NCc2ccncc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C32H33N5O3/c38-32(37-15-3-4-25(37)20-36-13-1-2-14-36)27-18-31(34-19-22-9-11-33-12-10-22)35-28-7-5-23(16-26(27)28)24-6-8-29-30(17-24)40-21-39-29/h5-12,16-18,25H,1-4,13-15,19-21H2,(H,34,35)/t25-/m0/s1
InChIKeyPZRCGRGEOHOSLA-VWLOTQADSA-N
XLogP5.34
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727654) is [6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(NCc2ccncc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is PZRCGRGEOHOSLA-VWLOTQADSA-N. The full InChI is InChI=1S/C32H33N5O3/c38-32(37-15-3-4-25(37)20-36-13-1-2-14-36)27-18-31(34-19-22-9-11-33-12-10-22)35-28-7-5-23(16-26(27)28)24-6-8-29-30(17-24)40-21-39-29/h5-12,16-18,25H,1-4,13-15,19-21H2,(H,34,35)/t25-/m0/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 535.65 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).