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

C26H26ClN3O3 — CID 59727268

IUPAC[6-(1,3-benzodioxol-5-yl)-2-chloroquinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C26H26ClN3O3/c27-25-14-21(26(31)30-11-3-4-19(30)15-29-9-1-2-10-29)20-12-17(5-7-22(20)28-25)18-6-8-23-24(13-18)33-16-32-23/h5-8,12-14,19H,1-4,9-11,15-16H2/t19-/m0/s1
InChIKeyORGSUXNGUCJCAG-IBGZPJMESA-N
MW463.97 g/mol
LogP4.98
Rot. Bonds4

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

[6-(1,3-benzodioxol-5-yl)-2-chloroquinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727268) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-chloroquinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-chloroquinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID59727268
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-chloroquinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C26H26ClN3O3/c27-25-14-21(26(31)30-11-3-4-19(30)15-29-9-1-2-10-29)20-12-17(5-7-22(20)28-25)18-6-8-23-24(13-18)33-16-32-23/h5-8,12-14,19H,1-4,9-11,15-16H2/t19-/m0/s1
InChIKeyORGSUXNGUCJCAG-IBGZPJMESA-N
XLogP4.98
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide
CID 59727343
[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-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727344
[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-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727482
[6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727654
[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)-2-[(2-hydroxy-2-phenylethyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727286
[6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727637
[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727555
[6-(1,3-benzodioxol-5-yl)-2-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)phenyl]methyl]quinolin-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727567
[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

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-chloroquinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-chloroquinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727268) is [6-(1,3-benzodioxol-5-yl)-2-chloroquinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-2-chloroquinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-chloroquinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(Cl)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-chloroquinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ORGSUXNGUCJCAG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26ClN3O3/c27-25-14-21(26(31)30-11-3-4-19(30)15-29-9-1-2-10-29)20-12-17(5-7-22(20)28-25)18-6-8-23-24(13-18)33-16-32-23/h5-8,12-14,19H,1-4,9-11,15-16H2/t19-/m0/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-chloroquinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-chloroquinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 463.97 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-2-chloroquinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).