tert-butyl 4-[3-[[6-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

C32H39N7O5 — CID 59569343

About tert-butyl 4-[3-[[6-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[6-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 59569343) has the molecular formula C32H39N7O5 and a molecular weight of 601.71 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[6-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 59569343
• Molecular Formula: C32H39N7O5
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.30
• IUPAC Name: tert-butyl 4-[3-[[6-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
• SMILES: CN(C)CCOc1ccc2c(c1)CN(c1cccc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)n1)C2=O
• InChI: InChI=1S/C32H39N7O5/c1-32(2,3)44-31(42)38-15-13-37(14-16-38)27-11-12-33-20-26(27)35-29(40)25-7-6-8-28(34-25)39-21-22-19-23(43-18-17-36(4)5)9-10-24(22)30(39)41/h6-12,19-20H,13-18,21H2,1-5H3,(H,35,40)
• InChIKey: GCQBWEMGHOVAQV-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 120.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[6-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[6-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 59569343) is tert-butyl 4-[3-[[6-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[6-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[6-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is CN(C)CCOc1ccc2c(c1)CN(c1cccc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)n1)C2=O.

What is the InChIKey of tert-butyl 4-[3-[[6-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The InChIKey is GCQBWEMGHOVAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O5/c1-32(2,3)44-31(42)38-15-13-37(14-16-38)27-11-12-33-20-26(27)35-29(40)25-7-6-8-28(34-25)39-21-22-19-23(43-18-17-36(4)5)9-10-24(22)30(39)41/h6-12,19-20H,13-18,21H2,1-5H3,(H,35,40).

What are the key properties of tert-butyl 4-[3-[[6-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[[6-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 601.71 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[6-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 59569343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).