1-[2-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid

C21H28Cl2N3O4+ — CID 22175240

IUPAC1-[2-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCCCCOc1c(CN)n(CC[N+]2(C(=O)O)CCCC2)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C21H27Cl2N3O4/c1-2-3-10-30-19-14-11-16(22)17(23)12-15(14)20(27)25(18(19)13-24)6-9-26(21(28)29)7-4-5-8-26/h11-12H,2-10,13,24H2,1H3/p+1
InChIKeyGVBTWWIYRJBAMV-UHFFFAOYSA-O
MW457.38 g/mol
LogP4.23
Rot. Bonds8

About 1-[2-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid

1-[2-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 22175240) has the molecular formula C21H28Cl2N3O4+ and a molecular weight of 457.38 g/mol. Its IUPAC name is 1-[2-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid
PubChem CID22175240
Molecular FormulaC21H28Cl2N3O4+
Molecular Weight457.38 g/mol
Exact Mass456.15
IUPAC Name1-[2-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCCCCOc1c(CN)n(CC[N+]2(C(=O)O)CCCC2)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C21H27Cl2N3O4/c1-2-3-10-30-19-14-11-16(22)17(23)12-15(14)20(27)25(18(19)13-24)6-9-26(21(28)29)7-4-5-8-26/h11-12H,2-10,13,24H2,1H3/p+1
InChIKeyGVBTWWIYRJBAMV-UHFFFAOYSA-O
XLogP4.23
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[2-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid 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 1-[2-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of 1-[2-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid (CID 22175240) is 1-[2-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for 1-[2-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid is CCCCOc1c(CN)n(CC[N+]2(C(=O)O)CCCC2)c(=O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 1-[2-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is GVBTWWIYRJBAMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27Cl2N3O4/c1-2-3-10-30-19-14-11-16(22)17(23)12-15(14)20(27)25(18(19)13-24)6-9-26(21(28)29)7-4-5-8-26/h11-12H,2-10,13,24H2,1H3/p+1.
What are the key properties of 1-[2-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid?
1-[2-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 457.38 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 22175240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).