1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone

C16H18ClN3O2 — CID 124611264

IUPAC1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone
SMILESNC[C@@H]1CCN(C(=O)COc2ccc(Cl)c3cccnc23)C1
InChIInChI=1S/C16H18ClN3O2/c17-13-3-4-14(16-12(13)2-1-6-19-16)22-10-15(21)20-7-5-11(8-18)9-20/h1-4,6,11H,5,7-10,18H2/t11-/m0/s1
InChIKeyOMHXKVSUFGXONM-NSHDSACASA-N
MW319.79 g/mol
LogP2.07
Rot. Bonds4

About 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone

1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone (PubChem CID 124611264) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone.

Molecular Properties

Compound Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone
PubChem CID124611264
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone
SMILESNC[C@@H]1CCN(C(=O)COc2ccc(Cl)c3cccnc23)C1
InChIInChI=1S/C16H18ClN3O2/c17-13-3-4-14(16-12(13)2-1-6-19-16)22-10-15(21)20-7-5-11(8-18)9-20/h1-4,6,11H,5,7-10,18H2/t11-/m0/s1
InChIKeyOMHXKVSUFGXONM-NSHDSACASA-N
XLogP2.07
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone
CID 119409930
2-(5-chloroquinolin-8-yl)oxy-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone
CID 119622234
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloroquinolin-8-yl)oxyethanone
CID 120818102
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-phenylphenoxy)ethanone
CID 124611392
2-(5-chloroquinolin-8-yl)oxy-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 55843773
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 124611774
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 124611644
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
N-[2-(aminomethyl)cyclopentyl]-2-(5-chloroquinolin-8-yl)oxyacetamide
CID 119601328
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124611313
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 119484445

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone?
The IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone (CID 124611264) is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone.
What is the SMILES notation for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone?
The canonical SMILES for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone is NC[C@@H]1CCN(C(=O)COc2ccc(Cl)c3cccnc23)C1.
What is the InChIKey of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone?
The InChIKey is OMHXKVSUFGXONM-NSHDSACASA-N. The full InChI is InChI=1S/C16H18ClN3O2/c17-13-3-4-14(16-12(13)2-1-6-19-16)22-10-15(21)20-7-5-11(8-18)9-20/h1-4,6,11H,5,7-10,18H2/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone?
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone has a molecular weight of 319.79 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone is sourced from PubChem (CID 124611264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).