tert-butyl 7-[1-[4-(7-methyl-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]isoquinolin-3-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate

C33H33N5O4 — CID 71014715

About tert-butyl 7-[1-[4-(7-methyl-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]isoquinolin-3-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate

tert-butyl 7-[1-[4-(7-methyl-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]isoquinolin-3-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate (PubChem CID 71014715) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is tert-butyl 7-[1-[4-(7-methyl-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]isoquinolin-3-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[1-[4-(7-methyl-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]isoquinolin-3-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
• PubChem CID: 71014715
• Molecular Formula: C33H33N5O4
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.25
• IUPAC Name: tert-butyl 7-[1-[4-(7-methyl-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]isoquinolin-3-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
• SMILES: Cc1cccc2c(C3=C(c4nc(N5CCN(C(=O)OC(C)(C)C)C6(CC6)C5)cc5ccccc45)C(=O)NC3=O)c[nH]c12
• InChI: InChI=1S/C33H33N5O4/c1-19-8-7-11-22-23(17-34-27(19)22)25-26(30(40)36-29(25)39)28-21-10-6-5-9-20(21)16-24(35-28)37-14-15-38(33(18-37)12-13-33)31(41)42-32(2,3)4/h5-11,16-17,34H,12-15,18H2,1-4H3,(H,36,39,40)
• InChIKey: FORNGIYPMFJHPO-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 107.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[1-[4-(7-methyl-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]isoquinolin-3-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?

The IUPAC name of tert-butyl 7-[1-[4-(7-methyl-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]isoquinolin-3-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate (CID 71014715) is tert-butyl 7-[1-[4-(7-methyl-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]isoquinolin-3-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate.

What is the SMILES notation for tert-butyl 7-[1-[4-(7-methyl-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]isoquinolin-3-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?

The canonical SMILES for tert-butyl 7-[1-[4-(7-methyl-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]isoquinolin-3-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate is Cc1cccc2c(C3=C(c4nc(N5CCN(C(=O)OC(C)(C)C)C6(CC6)C5)cc5ccccc45)C(=O)NC3=O)c[nH]c12.

What is the InChIKey of tert-butyl 7-[1-[4-(7-methyl-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]isoquinolin-3-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?

The InChIKey is FORNGIYPMFJHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-19-8-7-11-22-23(17-34-27(19)22)25-26(30(40)36-29(25)39)28-21-10-6-5-9-20(21)16-24(35-28)37-14-15-38(33(18-37)12-13-33)31(41)42-32(2,3)4/h5-11,16-17,34H,12-15,18H2,1-4H3,(H,36,39,40).

What are the key properties of tert-butyl 7-[1-[4-(7-methyl-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]isoquinolin-3-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?

tert-butyl 7-[1-[4-(7-methyl-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]isoquinolin-3-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[1-[4-(7-methyl-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]isoquinolin-3-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 71014715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).