4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide

C17H25ClIN3O2 — CID 11496399

IUPAC4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CC[N@@+]2(C)CCC[C@@H]12.[I-]
InChIInChI=1S/C17H24ClN3O2.HI/c1-21-6-3-4-15(21)11(5-7-21)10-20-17(22)12-8-13(18)14(19)9-16(12)23-2;/h8-9,11,15H,3-7,10H2,1-2H3,(H2-,19,20,22);1H/t11-,15-,21+;/m0./s1
InChIKeyMDLHHOYFXIQIGQ-LLOHZTEESA-N
MW465.76 g/mol
LogP-0.71
Rot. Bonds4

About 4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide

4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide (PubChem CID 11496399) has the molecular formula C17H25ClIN3O2 and a molecular weight of 465.76 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide
PubChem CID11496399
Molecular FormulaC17H25ClIN3O2
Molecular Weight465.76 g/mol
Exact Mass465.07
IUPAC Name4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CC[N@@+]2(C)CCC[C@@H]12.[I-]
InChIInChI=1S/C17H24ClN3O2.HI/c1-21-6-3-4-15(21)11(5-7-21)10-20-17(22)12-8-13(18)14(19)9-16(12)23-2;/h8-9,11,15H,3-7,10H2,1-2H3,(H2-,19,20,22);1H/t11-,15-,21+;/m0./s1
InChIKeyMDLHHOYFXIQIGQ-LLOHZTEESA-N
XLogP-0.71
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.76
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide 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 4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide (CID 11496399) is 4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide is COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CC[N@@+]2(C)CCC[C@@H]12.[I-].
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide?
The InChIKey is MDLHHOYFXIQIGQ-LLOHZTEESA-N. The full InChI is InChI=1S/C17H24ClN3O2.HI/c1-21-6-3-4-15(21)11(5-7-21)10-20-17(22)12-8-13(18)14(19)9-16(12)23-2;/h8-9,11,15H,3-7,10H2,1-2H3,(H2-,19,20,22);1H/t11-,15-,21+;/m0./s1.
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide?
4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide has a molecular weight of 465.76 g/mol, XLogP of -0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[[(1S,4R,8S)-4-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl]benzamide iodide is sourced from PubChem (CID 11496399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).