6-[5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one

C20H22ClN3O — CID 86679152

IUPAC6-[5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(-c3cncc(N4CCC[C@H]4CCl)c3)ccc21
InChIInChI=1S/C20H22ClN3O/c1-23-19-6-4-14(9-15(19)5-7-20(23)25)16-10-18(13-22-12-16)24-8-2-3-17(24)11-21/h4,6,9-10,12-13,17H,2-3,5,7-8,11H2,1H3/t17-/m0/s1
InChIKeyBFYFBVRSRLPTOC-KRWDZBQOSA-N
MW355.87 g/mol
LogP3.87
Rot. Bonds3

About 6-[5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one

6-[5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 86679152) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 6-[5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID86679152
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name6-[5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(-c3cncc(N4CCC[C@H]4CCl)c3)ccc21
InChIInChI=1S/C20H22ClN3O/c1-23-19-6-4-14(9-15(19)5-7-20(23)25)16-10-18(13-22-12-16)24-8-2-3-17(24)11-21/h4,6,9-10,12-13,17H,2-3,5,7-8,11H2,1H3/t17-/m0/s1
InChIKeyBFYFBVRSRLPTOC-KRWDZBQOSA-N
XLogP3.87
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one (CID 86679152) is 6-[5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(-c3cncc(N4CCC[C@H]4CCl)c3)ccc21.
What is the InChIKey of 6-[5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is BFYFBVRSRLPTOC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-23-19-6-4-14(9-15(19)5-7-20(23)25)16-10-18(13-22-12-16)24-8-2-3-17(24)11-21/h4,6,9-10,12-13,17H,2-3,5,7-8,11H2,1H3/t17-/m0/s1.
What are the key properties of 6-[5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
6-[5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 355.87 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 86679152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).