methyl 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]amino]acetate

C34H42ClN5O5 — CID 58437616

About methyl 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]amino]acetate

methyl 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]amino]acetate (PubChem CID 58437616) has the molecular formula C34H42ClN5O5 and a molecular weight of 636.19 g/mol. Its IUPAC name is methyl 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]amino]acetate
• PubChem CID: 58437616
• Molecular Formula: C34H42ClN5O5
• Molecular Weight: 636.19 g/mol
• Exact Mass: 635.29
• IUPAC Name: methyl 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]amino]acetate
• SMILES: COC(=O)CNC1CCC(CN(C)c2cnc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cn2)CC1
• InChI: InChI=1S/C34H42ClN5O5/c1-21(2)45-29-16-27-24(14-28(29)43-4)15-32(41)40(34(27)23-8-10-25(35)11-9-23)31-18-37-30(17-38-31)39(3)20-22-6-12-26(13-7-22)36-19-33(42)44-5/h8-11,14,16-18,21-22,26,34,36H,6-7,12-13,15,19-20H2,1-5H3/t22?,26?,34-/m0/s1
• InChIKey: UAAYSFIUVUYHSN-SIUIFHHISA-N
• XLogP: 5.36
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.19
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]amino]acetate?

The IUPAC name of methyl 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]amino]acetate (CID 58437616) is methyl 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]amino]acetate.

What is the SMILES notation for methyl 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]amino]acetate?

The canonical SMILES for methyl 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]amino]acetate is COC(=O)CNC1CCC(CN(C)c2cnc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cn2)CC1.

What is the InChIKey of methyl 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]amino]acetate?

The InChIKey is UAAYSFIUVUYHSN-SIUIFHHISA-N. The full InChI is InChI=1S/C34H42ClN5O5/c1-21(2)45-29-16-27-24(14-28(29)43-4)15-32(41)40(34(27)23-8-10-25(35)11-9-23)31-18-37-30(17-38-31)39(3)20-22-6-12-26(13-7-22)36-19-33(42)44-5/h8-11,14,16-18,21-22,26,34,36H,6-7,12-13,15,19-20H2,1-5H3/t22?,26?,34-/m0/s1.

What are the key properties of methyl 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]amino]acetate?

methyl 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]amino]acetate has a molecular weight of 636.19 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]amino]acetate is sourced from PubChem (CID 58437616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).