[6-(1,3-benzodioxol-5-yl)-2-(benzylamino)quinolin-4-yl]-(2-hydroxypyrrolidin-1-yl)methanone

C28H25N3O4 — CID 71101268

IUPAC[6-(1,3-benzodioxol-5-yl)-2-(benzylamino)quinolin-4-yl]-(2-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1cc(NCc2ccccc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCCC1O
InChIInChI=1S/C28H25N3O4/c32-27-7-4-12-31(27)28(33)22-15-26(29-16-18-5-2-1-3-6-18)30-23-10-8-19(13-21(22)23)20-9-11-24-25(14-20)35-17-34-24/h1-3,5-6,8-11,13-15,27,32H,4,7,12,16-17H2,(H,29,30)
InChIKeyVLVZZHWCRFJCLK-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.80
Rot. Bonds5

About [6-(1,3-benzodioxol-5-yl)-2-(benzylamino)quinolin-4-yl]-(2-hydroxypyrrolidin-1-yl)methanone

[6-(1,3-benzodioxol-5-yl)-2-(benzylamino)quinolin-4-yl]-(2-hydroxypyrrolidin-1-yl)methanone (PubChem CID 71101268) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-(benzylamino)quinolin-4-yl]-(2-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-(benzylamino)quinolin-4-yl]-(2-hydroxypyrrolidin-1-yl)methanone
PubChem CID71101268
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-(benzylamino)quinolin-4-yl]-(2-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1cc(NCc2ccccc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCCC1O
InChIInChI=1S/C28H25N3O4/c32-27-7-4-12-31(27)28(33)22-15-26(29-16-18-5-2-1-3-6-18)30-23-10-8-19(13-21(22)23)20-9-11-24-25(14-20)35-17-34-24/h1-3,5-6,8-11,13-15,27,32H,4,7,12,16-17H2,(H,29,30)
InChIKeyVLVZZHWCRFJCLK-UHFFFAOYSA-N
XLogP4.80
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727654
(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]pyrrolidine-2-carbonitrile
CID 59727282
[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 59727529
[2-anilino-6-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727663
[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
4-[2-(benzylamino)-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile
CID 142941306
[6-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727247
[6-(1,3-benzodioxol-5-yl)-2-chloroquinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727268
[6-(1,3-benzodioxol-5-yl)-2-[2-(2-fluorophenyl)ethyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727684
6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide
CID 59727343
4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile
CID 59727645
[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

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-(benzylamino)quinolin-4-yl]-(2-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-(benzylamino)quinolin-4-yl]-(2-hydroxypyrrolidin-1-yl)methanone (CID 71101268) is [6-(1,3-benzodioxol-5-yl)-2-(benzylamino)quinolin-4-yl]-(2-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-2-(benzylamino)quinolin-4-yl]-(2-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-(benzylamino)quinolin-4-yl]-(2-hydroxypyrrolidin-1-yl)methanone is O=C(c1cc(NCc2ccccc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCCC1O.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-(benzylamino)quinolin-4-yl]-(2-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is VLVZZHWCRFJCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c32-27-7-4-12-31(27)28(33)22-15-26(29-16-18-5-2-1-3-6-18)30-23-10-8-19(13-21(22)23)20-9-11-24-25(14-20)35-17-34-24/h1-3,5-6,8-11,13-15,27,32H,4,7,12,16-17H2,(H,29,30).
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-(benzylamino)quinolin-4-yl]-(2-hydroxypyrrolidin-1-yl)methanone?
[6-(1,3-benzodioxol-5-yl)-2-(benzylamino)quinolin-4-yl]-(2-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 467.53 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-2-(benzylamino)quinolin-4-yl]-(2-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 71101268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).