methyl (3S,4R)-4-(2-chloro-6,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate

C18H21ClN2O2 — CID 11688559

IUPACmethyl (3S,4R)-4-(2-chloro-6,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C)C[C@H]1c1cc2cc(C)c(C)cc2nc1Cl
InChIInChI=1S/C18H21ClN2O2/c1-10-5-12-7-13(17(19)20-16(12)6-11(10)2)14-8-21(3)9-15(14)18(22)23-4/h5-7,14-15H,8-9H2,1-4H3/t14-,15+/m0/s1
InChIKeyVMEHTACQDNYXHZ-LSDHHAIUSA-N
MW332.83 g/mol
LogP3.32
Rot. Bonds2

About methyl (3S,4R)-4-(2-chloro-6,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate

methyl (3S,4R)-4-(2-chloro-6,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate (PubChem CID 11688559) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is methyl (3S,4R)-4-(2-chloro-6,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(2-chloro-6,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate
PubChem CID11688559
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Namemethyl (3S,4R)-4-(2-chloro-6,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C)C[C@H]1c1cc2cc(C)c(C)cc2nc1Cl
InChIInChI=1S/C18H21ClN2O2/c1-10-5-12-7-13(17(19)20-16(12)6-11(10)2)14-8-21(3)9-15(14)18(22)23-4/h5-7,14-15H,8-9H2,1-4H3/t14-,15+/m0/s1
InChIKeyVMEHTACQDNYXHZ-LSDHHAIUSA-N
XLogP3.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(2-chloro-6,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(2-chloro-6,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate (CID 11688559) is methyl (3S,4R)-4-(2-chloro-6,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(2-chloro-6,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(2-chloro-6,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(C)C[C@H]1c1cc2cc(C)c(C)cc2nc1Cl.
What is the InChIKey of methyl (3S,4R)-4-(2-chloro-6,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate?
The InChIKey is VMEHTACQDNYXHZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-10-5-12-7-13(17(19)20-16(12)6-11(10)2)14-8-21(3)9-15(14)18(22)23-4/h5-7,14-15H,8-9H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of methyl (3S,4R)-4-(2-chloro-6,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate?
methyl (3S,4R)-4-(2-chloro-6,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate has a molecular weight of 332.83 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(2-chloro-6,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 11688559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).