2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline

C23H25ClN2O3 — CID 26201479

IUPAC2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline
SMILESCOc1ccc(OC)c([C@@H]2CCCN2Cc2cc3ccc(OC)cc3nc2Cl)c1
InChIInChI=1S/C23H25ClN2O3/c1-27-17-8-9-22(29-3)19(12-17)21-5-4-10-26(21)14-16-11-15-6-7-18(28-2)13-20(15)25-23(16)24/h6-9,11-13,21H,4-5,10,14H2,1-3H3/t21-/m0/s1
InChIKeyPUHDXFXVFFVIDC-NRFANRHFSA-N
MW412.92 g/mol
LogP5.25
Rot. Bonds6

About 2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline

2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline (PubChem CID 26201479) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline.

Molecular Properties

Compound Name2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline
PubChem CID26201479
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline
SMILESCOc1ccc(OC)c([C@@H]2CCCN2Cc2cc3ccc(OC)cc3nc2Cl)c1
InChIInChI=1S/C23H25ClN2O3/c1-27-17-8-9-22(29-3)19(12-17)21-5-4-10-26(21)14-16-11-15-6-7-18(28-2)13-20(15)25-23(16)24/h6-9,11-13,21H,4-5,10,14H2,1-3H3/t21-/m0/s1
InChIKeyPUHDXFXVFFVIDC-NRFANRHFSA-N
XLogP5.25
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.25
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

(2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 26522180
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-chloro-7-methoxyquinoline
CID 61072763
1-benzyl-2-(2,5-dimethoxyphenyl)piperidine
CID 102544473
5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole
CID 124617874
ethyl (3R)-1-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperidine-3-carboxylate
CID 26201452
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 8833523
2-chloro-3-(cyclohexyloxymethyl)-7-methoxyquinoline
CID 60922487
3-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenylpyrazole
CID 47084712
[(2S)-1-[[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl]pyrrolidin-2-yl]methanol
CID 70732351
3-(3-bromophenyl)-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42921594
3-[(2-chloro-7-methoxyquinolin-3-yl)methyl]imidazolidine-2,4-dione
CID 60624289
N-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46615040

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline?
The IUPAC name of 2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline (CID 26201479) is 2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline.
What is the SMILES notation for 2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline?
The canonical SMILES for 2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline is COc1ccc(OC)c([C@@H]2CCCN2Cc2cc3ccc(OC)cc3nc2Cl)c1.
What is the InChIKey of 2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline?
The InChIKey is PUHDXFXVFFVIDC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-27-17-8-9-22(29-3)19(12-17)21-5-4-10-26(21)14-16-11-15-6-7-18(28-2)13-20(15)25-23(16)24/h6-9,11-13,21H,4-5,10,14H2,1-3H3/t21-/m0/s1.
What are the key properties of 2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline?
2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline has a molecular weight of 412.92 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline is sourced from PubChem (CID 26201479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).