tert-butyl 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetate

C23H24Cl2N2O2 — CID 18698253

IUPACtert-butyl 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1ccccc1)Cc1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C23H24Cl2N2O2/c1-23(2,3)29-21(28)15-27(13-16-7-5-4-6-8-16)14-17-9-10-18-19(11-17)22(25)26-12-20(18)24/h4-12H,13-15H2,1-3H3
InChIKeyFNGDXRLEDUCNGQ-UHFFFAOYSA-N
MW431.36 g/mol
LogP5.89
Rot. Bonds6

About tert-butyl 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetate

tert-butyl 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetate (PubChem CID 18698253) has the molecular formula C23H24Cl2N2O2 and a molecular weight of 431.36 g/mol. Its IUPAC name is tert-butyl 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetate
PubChem CID18698253
Molecular FormulaC23H24Cl2N2O2
Molecular Weight431.36 g/mol
Exact Mass430.12
IUPAC Nametert-butyl 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1ccccc1)Cc1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C23H24Cl2N2O2/c1-23(2,3)29-21(28)15-27(13-16-7-5-4-6-8-16)14-17-9-10-18-19(11-17)22(25)26-12-20(18)24/h4-12H,13-15H2,1-3H3
InChIKeyFNGDXRLEDUCNGQ-UHFFFAOYSA-N
XLogP5.89
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetate?
The IUPAC name of tert-butyl 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetate (CID 18698253) is tert-butyl 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetate is CC(C)(C)OC(=O)CN(Cc1ccccc1)Cc1ccc2c(Cl)cnc(Cl)c2c1.
What is the InChIKey of tert-butyl 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetate?
The InChIKey is FNGDXRLEDUCNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2/c1-23(2,3)29-21(28)15-27(13-16-7-5-4-6-8-16)14-17-9-10-18-19(11-17)22(25)26-12-20(18)24/h4-12H,13-15H2,1-3H3.
What are the key properties of tert-butyl 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetate?
tert-butyl 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetate has a molecular weight of 431.36 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetate is sourced from PubChem (CID 18698253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).