methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoroanilino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate

C43H56ClFN4O7 — CID 58438160

IUPACmethyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoroanilino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate
SMILESCOC(=O)CN(CCN(C)C(=O)OC(C)(C)C)C1CCC(CNc2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2F)CC1
InChIInChI=1S/C43H56ClFN4O7/c1-27(2)55-38-24-34-30(21-37(38)53-7)22-39(50)49(41(34)29-11-13-31(44)14-12-29)33-17-18-36(35(45)23-33)46-25-28-9-15-32(16-10-28)48(26-40(51)54-8)20-19-47(6)42(52)56-43(3,4)5/h11-14,17-18,21,23-24,27-28,32,41,46H,9-10,15-16,19-20,22,25-26H2,1-8H3/t28?,32?,41-/m0/s1
InChIKeyOPBZMQALVRVTCK-GCIKCQQVSA-N
MW795.39 g/mol
LogP8.27
Rot. Bonds14

About methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoroanilino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate

methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoroanilino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate (PubChem CID 58438160) has the molecular formula C43H56ClFN4O7 and a molecular weight of 795.39 g/mol. Its IUPAC name is methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoroanilino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoroanilino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate
PubChem CID58438160
Molecular FormulaC43H56ClFN4O7
Molecular Weight795.39 g/mol
Exact Mass794.38
IUPAC Namemethyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoroanilino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate
SMILESCOC(=O)CN(CCN(C)C(=O)OC(C)(C)C)C1CCC(CNc2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2F)CC1
InChIInChI=1S/C43H56ClFN4O7/c1-27(2)55-38-24-34-30(21-37(38)53-7)22-39(50)49(41(34)29-11-13-31(44)14-12-29)33-17-18-36(35(45)23-33)46-25-28-9-15-32(16-10-28)48(26-40(51)54-8)20-19-47(6)42(52)56-43(3,4)5/h11-14,17-18,21,23-24,27-28,32,41,46H,9-10,15-16,19-20,22,25-26H2,1-8H3/t28?,32?,41-/m0/s1
InChIKeyOPBZMQALVRVTCK-GCIKCQQVSA-N
XLogP8.27
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.39
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoroanilino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoroanilino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoroanilino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate (CID 58438160) is methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoroanilino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoroanilino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoroanilino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate is COC(=O)CN(CCN(C)C(=O)OC(C)(C)C)C1CCC(CNc2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2F)CC1.
What is the InChIKey of methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoroanilino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate?
The InChIKey is OPBZMQALVRVTCK-GCIKCQQVSA-N. The full InChI is InChI=1S/C43H56ClFN4O7/c1-27(2)55-38-24-34-30(21-37(38)53-7)22-39(50)49(41(34)29-11-13-31(44)14-12-29)33-17-18-36(35(45)23-33)46-25-28-9-15-32(16-10-28)48(26-40(51)54-8)20-19-47(6)42(52)56-43(3,4)5/h11-14,17-18,21,23-24,27-28,32,41,46H,9-10,15-16,19-20,22,25-26H2,1-8H3/t28?,32?,41-/m0/s1.
What are the key properties of methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoroanilino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate?
methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoroanilino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate has a molecular weight of 795.39 g/mol, XLogP of 8.27, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-fluoroanilino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 58438160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).