3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide

C23H25Cl2N3O3 — CID 22175586

IUPAC3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide
SMILESCCCCOc1c(CN)n(CCC(=O)Nc2ccccc2)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C23H25Cl2N3O3/c1-2-3-11-31-22-16-12-18(24)19(25)13-17(16)23(30)28(20(22)14-26)10-9-21(29)27-15-7-5-4-6-8-15/h4-8,12-13H,2-3,9-11,14,26H2,1H3,(H,27,29)
InChIKeyKPAAYUQPUMYHRN-UHFFFAOYSA-N
MW462.38 g/mol
LogP4.97
Rot. Bonds9

About 3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide

3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide (PubChem CID 22175586) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide
PubChem CID22175586
Molecular FormulaC23H25Cl2N3O3
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC Name3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide
SMILESCCCCOc1c(CN)n(CCC(=O)Nc2ccccc2)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C23H25Cl2N3O3/c1-2-3-11-31-22-16-12-18(24)19(25)13-17(16)23(30)28(20(22)14-26)10-9-21(29)27-15-7-5-4-6-8-15/h4-8,12-13H,2-3,9-11,14,26H2,1H3,(H,27,29)
InChIKeyKPAAYUQPUMYHRN-UHFFFAOYSA-N
XLogP4.97
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide?
The IUPAC name of 3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide (CID 22175586) is 3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide is CCCCOc1c(CN)n(CCC(=O)Nc2ccccc2)c(=O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide?
The InChIKey is KPAAYUQPUMYHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3/c1-2-3-11-31-22-16-12-18(24)19(25)13-17(16)23(30)28(20(22)14-26)10-9-21(29)27-15-7-5-4-6-8-15/h4-8,12-13H,2-3,9-11,14,26H2,1H3,(H,27,29).
What are the key properties of 3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide?
3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide has a molecular weight of 462.38 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide is sourced from PubChem (CID 22175586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).