methyl 3-[[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate

C32H30N4O7 — CID 4918063

About methyl 3-[[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate

methyl 3-[[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate (PubChem CID 4918063) has the molecular formula C32H30N4O7 and a molecular weight of 582.61 g/mol. Its IUPAC name is methyl 3-[[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate
• PubChem CID: 4918063
• Molecular Formula: C32H30N4O7
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.21
• IUPAC Name: methyl 3-[[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate
• SMILES: COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C32H30N4O7/c1-41-25-14-22-23(15-26(25)42-2)33-29(32(40)43-3)28(22)34-27(37)17-35-13-12-18-8-4-5-9-19(18)24(35)16-36-30(38)20-10-6-7-11-21(20)31(36)39/h4-11,14-15,24,33H,12-13,16-17H2,1-3H3,(H,34,37)
• InChIKey: WAADQRKJXSWLHF-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 130.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate?

The IUPAC name of methyl 3-[[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate (CID 4918063) is methyl 3-[[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate.

What is the SMILES notation for methyl 3-[[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate?

The canonical SMILES for methyl 3-[[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O.

What is the InChIKey of methyl 3-[[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate?

The InChIKey is WAADQRKJXSWLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O7/c1-41-25-14-22-23(15-26(25)42-2)33-29(32(40)43-3)28(22)34-27(37)17-35-13-12-18-8-4-5-9-19(18)24(35)16-36-30(38)20-10-6-7-11-21(20)31(36)39/h4-11,14-15,24,33H,12-13,16-17H2,1-3H3,(H,34,37).

What are the key properties of methyl 3-[[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate?

methyl 3-[[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate has a molecular weight of 582.61 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 4918063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).