6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium

C23H29N2O3+ — CID 11080241

IUPAC6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)CC[N+](N1CCC[C@H]1COCc1ccccc1)=C2
InChIInChI=1S/C23H29N2O3/c1-26-22-13-19-10-12-24(15-20(19)14-23(22)27-2)25-11-6-9-21(25)17-28-16-18-7-4-3-5-8-18/h3-5,7-8,13-15,21H,6,9-12,16-17H2,1-2H3/q+1/t21-/m0/s1
InChIKeyBKUFIMOBTDBFNW-NRFANRHFSA-N
MW381.50 g/mol
LogP3.29
Rot. Bonds7

About 6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium

6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium (PubChem CID 11080241) has the molecular formula C23H29N2O3+ and a molecular weight of 381.50 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium
PubChem CID11080241
Molecular FormulaC23H29N2O3+
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)CC[N+](N1CCC[C@H]1COCc1ccccc1)=C2
InChIInChI=1S/C23H29N2O3/c1-26-22-13-19-10-12-24(15-20(19)14-23(22)27-2)25-11-6-9-21(25)17-28-16-18-7-4-3-5-8-18/h3-5,7-8,13-15,21H,6,9-12,16-17H2,1-2H3/q+1/t21-/m0/s1
InChIKeyBKUFIMOBTDBFNW-NRFANRHFSA-N
XLogP3.29
TPSA33.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium (CID 11080241) is 6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium is COc1cc2c(cc1OC)CC[N+](N1CCC[C@H]1COCc1ccccc1)=C2.
What is the InChIKey of 6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium?
The InChIKey is BKUFIMOBTDBFNW-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N2O3/c1-26-22-13-19-10-12-24(15-20(19)14-23(22)27-2)25-11-6-9-21(25)17-28-16-18-7-4-3-5-8-18/h3-5,7-8,13-15,21H,6,9-12,16-17H2,1-2H3/q+1/t21-/m0/s1.
What are the key properties of 6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium?
6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium has a molecular weight of 381.50 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 11080241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).