tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate

C30H36N4O4 — CID 68809373

About tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate

tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate (PubChem CID 68809373) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate
• PubChem CID: 68809373
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate
• SMILES: CN(C)Cc1cc2c(c(-c3cc4cc(C(=O)N5CCCCC5)ccc4n3C(=O)OC(C)(C)C)c1)C(=O)NC2
• InChI: InChI=1S/C30H36N4O4/c1-30(2,3)38-29(37)34-24-10-9-20(28(36)33-11-7-6-8-12-33)15-21(24)16-25(34)23-14-19(18-32(4)5)13-22-17-31-27(35)26(22)23/h9-10,13-16H,6-8,11-12,17-18H2,1-5H3,(H,31,35)
• InChIKey: QIZOCZNOISKQSR-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate?

The IUPAC name of tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate (CID 68809373) is tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate is CN(C)Cc1cc2c(c(-c3cc4cc(C(=O)N5CCCCC5)ccc4n3C(=O)OC(C)(C)C)c1)C(=O)NC2.

What is the InChIKey of tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate?

The InChIKey is QIZOCZNOISKQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-30(2,3)38-29(37)34-24-10-9-20(28(36)33-11-7-6-8-12-33)15-21(24)16-25(34)23-14-19(18-32(4)5)13-22-17-31-27(35)26(22)23/h9-10,13-16H,6-8,11-12,17-18H2,1-5H3,(H,31,35).

What are the key properties of tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate?

tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[(dimethylamino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidine-1-carbonyl)indole-1-carboxylate is sourced from PubChem (CID 68809373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).