tert-butyl 2-[6-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate

C39H48N4O5 — CID 68810282

About tert-butyl 2-[6-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate

tert-butyl 2-[6-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (PubChem CID 68810282) has the molecular formula C39H48N4O5 and a molecular weight of 652.84 g/mol. Its IUPAC name is tert-butyl 2-[6-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
• PubChem CID: 68810282
• Molecular Formula: C39H48N4O5
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.36
• IUPAC Name: tert-butyl 2-[6-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
• SMILES: COc1ccc(CCN(C)Cc2cc3c(c(-c4cc5cc(CN6CCCCC6)ccc5n4C(=O)OC(C)(C)C)c2)C(=O)NC3)cc1OC
• InChI: InChI=1S/C39H48N4O5/c1-39(2,3)48-38(45)43-32-12-10-27(25-42-15-8-7-9-16-42)18-29(32)22-33(43)31-20-28(19-30-23-40-37(44)36(30)31)24-41(4)17-14-26-11-13-34(46-5)35(21-26)47-6/h10-13,18-22H,7-9,14-17,23-25H2,1-6H3,(H,40,44)
• InChIKey: STJPHVYRHUMKRL-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?

The IUPAC name of tert-butyl 2-[6-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (CID 68810282) is tert-butyl 2-[6-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[6-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is COc1ccc(CCN(C)Cc2cc3c(c(-c4cc5cc(CN6CCCCC6)ccc5n4C(=O)OC(C)(C)C)c2)C(=O)NC3)cc1OC.

What is the InChIKey of tert-butyl 2-[6-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?

The InChIKey is STJPHVYRHUMKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O5/c1-39(2,3)48-38(45)43-32-12-10-27(25-42-15-8-7-9-16-42)18-29(32)22-33(43)31-20-28(19-30-23-40-37(44)36(30)31)24-41(4)17-14-26-11-13-34(46-5)35(21-26)47-6/h10-13,18-22H,7-9,14-17,23-25H2,1-6H3,(H,40,44).

What are the key properties of tert-butyl 2-[6-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?

tert-butyl 2-[6-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate has a molecular weight of 652.84 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is sourced from PubChem (CID 68810282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).