methyl 3-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-1,5-dimethylindole-2-carboxylate

C32H30N4O5 — CID 1397042

About methyl 3-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-1,5-dimethylindole-2-carboxylate

methyl 3-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-1,5-dimethylindole-2-carboxylate (PubChem CID 1397042) has the molecular formula C32H30N4O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is methyl 3-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-1,5-dimethylindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-1,5-dimethylindole-2-carboxylate
• PubChem CID: 1397042
• Molecular Formula: C32H30N4O5
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.22
• IUPAC Name: methyl 3-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-1,5-dimethylindole-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CN2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)c2cc(C)ccc2n1C
• InChI: InChI=1S/C32H30N4O5/c1-19-12-13-25-24(16-19)28(29(34(25)2)32(40)41-3)33-27(37)18-35-15-14-20-8-4-5-9-21(20)26(35)17-36-30(38)22-10-6-7-11-23(22)31(36)39/h4-13,16,26H,14-15,17-18H2,1-3H3,(H,33,37)/t26-/m1/s1
• InChIKey: HYAYPANTJVNIBQ-AREMUKBSSA-N
• XLogP: 4.11
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-1,5-dimethylindole-2-carboxylate?

The IUPAC name of methyl 3-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-1,5-dimethylindole-2-carboxylate (CID 1397042) is methyl 3-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-1,5-dimethylindole-2-carboxylate.

What is the SMILES notation for methyl 3-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-1,5-dimethylindole-2-carboxylate?

The canonical SMILES for methyl 3-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-1,5-dimethylindole-2-carboxylate is COC(=O)c1c(NC(=O)CN2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)c2cc(C)ccc2n1C.

What is the InChIKey of methyl 3-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-1,5-dimethylindole-2-carboxylate?

The InChIKey is HYAYPANTJVNIBQ-AREMUKBSSA-N. The full InChI is InChI=1S/C32H30N4O5/c1-19-12-13-25-24(16-19)28(29(34(25)2)32(40)41-3)33-27(37)18-35-15-14-20-8-4-5-9-21(20)26(35)17-36-30(38)22-10-6-7-11-23(22)31(36)39/h4-13,16,26H,14-15,17-18H2,1-3H3,(H,33,37)/t26-/m1/s1.

What are the key properties of methyl 3-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-1,5-dimethylindole-2-carboxylate?

methyl 3-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-1,5-dimethylindole-2-carboxylate has a molecular weight of 550.62 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-1,5-dimethylindole-2-carboxylate is sourced from PubChem (CID 1397042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).