tert-butyl 2-[benzyl-(1,4-dichloroisoquinoline-7-carbonyl)amino]acetate

C23H22Cl2N2O3 — CID 18698356

IUPACtert-butyl 2-[benzyl-(1,4-dichloroisoquinoline-7-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1ccccc1)C(=O)c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C23H22Cl2N2O3/c1-23(2,3)30-20(28)14-27(13-15-7-5-4-6-8-15)22(29)16-9-10-17-18(11-16)21(25)26-12-19(17)24/h4-12H,13-14H2,1-3H3
InChIKeyHEZYTOYOFOPUPN-UHFFFAOYSA-N
MW445.35 g/mol
LogP5.53
Rot. Bonds5

About tert-butyl 2-[benzyl-(1,4-dichloroisoquinoline-7-carbonyl)amino]acetate

tert-butyl 2-[benzyl-(1,4-dichloroisoquinoline-7-carbonyl)amino]acetate (PubChem CID 18698356) has the molecular formula C23H22Cl2N2O3 and a molecular weight of 445.35 g/mol. Its IUPAC name is tert-butyl 2-[benzyl-(1,4-dichloroisoquinoline-7-carbonyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[benzyl-(1,4-dichloroisoquinoline-7-carbonyl)amino]acetate
PubChem CID18698356
Molecular FormulaC23H22Cl2N2O3
Molecular Weight445.35 g/mol
Exact Mass444.10
IUPAC Nametert-butyl 2-[benzyl-(1,4-dichloroisoquinoline-7-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1ccccc1)C(=O)c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C23H22Cl2N2O3/c1-23(2,3)30-20(28)14-27(13-15-7-5-4-6-8-15)22(29)16-9-10-17-18(11-16)21(25)26-12-19(17)24/h4-12H,13-14H2,1-3H3
InChIKeyHEZYTOYOFOPUPN-UHFFFAOYSA-N
XLogP5.53
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 55.53
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-dichloroisoquinoline-7-carbonyl)amino]acetate?
The IUPAC name of tert-butyl 2-[benzyl-(1,4-dichloroisoquinoline-7-carbonyl)amino]acetate (CID 18698356) is tert-butyl 2-[benzyl-(1,4-dichloroisoquinoline-7-carbonyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[benzyl-(1,4-dichloroisoquinoline-7-carbonyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[benzyl-(1,4-dichloroisoquinoline-7-carbonyl)amino]acetate is CC(C)(C)OC(=O)CN(Cc1ccccc1)C(=O)c1ccc2c(Cl)cnc(Cl)c2c1.
What is the InChIKey of tert-butyl 2-[benzyl-(1,4-dichloroisoquinoline-7-carbonyl)amino]acetate?
The InChIKey is HEZYTOYOFOPUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3/c1-23(2,3)30-20(28)14-27(13-15-7-5-4-6-8-15)22(29)16-9-10-17-18(11-16)21(25)26-12-19(17)24/h4-12H,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-[benzyl-(1,4-dichloroisoquinoline-7-carbonyl)amino]acetate?
tert-butyl 2-[benzyl-(1,4-dichloroisoquinoline-7-carbonyl)amino]acetate has a molecular weight of 445.35 g/mol, XLogP of 5.53, 5 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-dichloroisoquinoline-7-carbonyl)amino]acetate is sourced from PubChem (CID 18698356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).