tert-butyl 2-[2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoro-N-methylanilino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate

C44H58ClFN4O7 — CID 67389829

About tert-butyl 2-[2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoro-N-methylanilino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate

tert-butyl 2-[2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoro-N-methylanilino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate (PubChem CID 67389829) has the molecular formula C44H58ClFN4O7 and a molecular weight of 809.42 g/mol. Its IUPAC name is tert-butyl 2-[2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoro-N-methylanilino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoro-N-methylanilino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate
• PubChem CID: 67389829
• Molecular Formula: C44H58ClFN4O7
• Molecular Weight: 809.42 g/mol
• Exact Mass: 808.40
• IUPAC Name: tert-butyl 2-[2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoro-N-methylanilino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate
• SMILES: COC(=O)CN(CCNCC(=O)OC(C)(C)C)C1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2F)CC1
• InChI: InChI=1S/C44H58ClFN4O7/c1-28(2)56-39-24-35-31(21-38(39)54-7)22-40(51)50(43(35)30-11-13-32(45)14-12-30)34-17-18-37(36(46)23-34)48(6)26-29-9-15-33(16-10-29)49(27-42(53)55-8)20-19-47-25-41(52)57-44(3,4)5/h11-14,17-18,21,23-24,28-29,33,43,47H,9-10,15-16,19-20,22,25-27H2,1-8H3/t29?,33?,43-/m0/s1
• InChIKey: KNAPTZHWRRYWED-QEGYRKNGSA-N
• XLogP: 7.35
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.42
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoro-N-methylanilino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate?

The IUPAC name of tert-butyl 2-[2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoro-N-methylanilino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate (CID 67389829) is tert-butyl 2-[2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoro-N-methylanilino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate.

What is the SMILES notation for tert-butyl 2-[2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoro-N-methylanilino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate?

The canonical SMILES for tert-butyl 2-[2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoro-N-methylanilino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate is COC(=O)CN(CCNCC(=O)OC(C)(C)C)C1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2F)CC1.

What is the InChIKey of tert-butyl 2-[2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoro-N-methylanilino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate?

The InChIKey is KNAPTZHWRRYWED-QEGYRKNGSA-N. The full InChI is InChI=1S/C44H58ClFN4O7/c1-28(2)56-39-24-35-31(21-38(39)54-7)22-40(51)50(43(35)30-11-13-32(45)14-12-30)34-17-18-37(36(46)23-34)48(6)26-29-9-15-33(16-10-29)49(27-42(53)55-8)20-19-47-25-41(52)57-44(3,4)5/h11-14,17-18,21,23-24,28-29,33,43,47H,9-10,15-16,19-20,22,25-27H2,1-8H3/t29?,33?,43-/m0/s1.

What are the key properties of tert-butyl 2-[2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoro-N-methylanilino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate?

tert-butyl 2-[2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoro-N-methylanilino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate has a molecular weight of 809.42 g/mol, XLogP of 7.35, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoro-N-methylanilino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate is sourced from PubChem (CID 67389829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).