1-[(3S)-3-[1-chloro-4-(2-methylphenyl)isoquinolin-7-yl]oxypyrrolidin-1-yl]ethanone

C22H21ClN2O2 — CID 167498375

IUPAC1-[(3S)-3-[1-chloro-4-(2-methylphenyl)isoquinolin-7-yl]oxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](Oc2ccc3c(-c4ccccc4C)cnc(Cl)c3c2)C1
InChIInChI=1S/C22H21ClN2O2/c1-14-5-3-4-6-18(14)21-12-24-22(23)20-11-16(7-8-19(20)21)27-17-9-10-25(13-17)15(2)26/h3-8,11-12,17H,9-10,13H2,1-2H3/t17-/m0/s1
InChIKeyCNXUCOOVVCALNM-KRWDZBQOSA-N
MW380.88 g/mol
LogP4.86
Rot. Bonds3

About 1-[(3S)-3-[1-chloro-4-(2-methylphenyl)isoquinolin-7-yl]oxypyrrolidin-1-yl]ethanone

1-[(3S)-3-[1-chloro-4-(2-methylphenyl)isoquinolin-7-yl]oxypyrrolidin-1-yl]ethanone (PubChem CID 167498375) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 1-[(3S)-3-[1-chloro-4-(2-methylphenyl)isoquinolin-7-yl]oxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[1-chloro-4-(2-methylphenyl)isoquinolin-7-yl]oxypyrrolidin-1-yl]ethanone
PubChem CID167498375
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name1-[(3S)-3-[1-chloro-4-(2-methylphenyl)isoquinolin-7-yl]oxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](Oc2ccc3c(-c4ccccc4C)cnc(Cl)c3c2)C1
InChIInChI=1S/C22H21ClN2O2/c1-14-5-3-4-6-18(14)21-12-24-22(23)20-11-16(7-8-19(20)21)27-17-9-10-25(13-17)15(2)26/h3-8,11-12,17H,9-10,13H2,1-2H3/t17-/m0/s1
InChIKeyCNXUCOOVVCALNM-KRWDZBQOSA-N
XLogP4.86
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-pyridin-3-yloxypyrrolidin-1-yl)ethanone
CID 59581393
3-(4-chloro-3-methylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 162663101
1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone
CID 170435557
1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638196
1-[3-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]ethanone
CID 141203944
tert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88918953
tert-butyl 3-[5-(1-acetylpyrrolidin-3-yl)oxy-6-methylpyrazin-2-yl]-7-methylindole-1-carboxylate
CID 167350636
1-[3-(5-bromopyrazin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 167351126
[3-(3-chlorophenoxy)pyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 75391812
1-[4-(4-quinolin-3-ylphenoxy)piperidin-1-yl]ethanone;hydrochloride
CID 156702413
1-[(3R)-3-[5-(2-methylphenyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95825074
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[1-chloro-4-(2-methylphenyl)isoquinolin-7-yl]oxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[1-chloro-4-(2-methylphenyl)isoquinolin-7-yl]oxypyrrolidin-1-yl]ethanone (CID 167498375) is 1-[(3S)-3-[1-chloro-4-(2-methylphenyl)isoquinolin-7-yl]oxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[1-chloro-4-(2-methylphenyl)isoquinolin-7-yl]oxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[1-chloro-4-(2-methylphenyl)isoquinolin-7-yl]oxypyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](Oc2ccc3c(-c4ccccc4C)cnc(Cl)c3c2)C1.
What is the InChIKey of 1-[(3S)-3-[1-chloro-4-(2-methylphenyl)isoquinolin-7-yl]oxypyrrolidin-1-yl]ethanone?
The InChIKey is CNXUCOOVVCALNM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c1-14-5-3-4-6-18(14)21-12-24-22(23)20-11-16(7-8-19(20)21)27-17-9-10-25(13-17)15(2)26/h3-8,11-12,17H,9-10,13H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-[1-chloro-4-(2-methylphenyl)isoquinolin-7-yl]oxypyrrolidin-1-yl]ethanone?
1-[(3S)-3-[1-chloro-4-(2-methylphenyl)isoquinolin-7-yl]oxypyrrolidin-1-yl]ethanone has a molecular weight of 380.88 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[1-chloro-4-(2-methylphenyl)isoquinolin-7-yl]oxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 167498375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).