2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

C39H44N6O6 — CID 67271500

About 2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 67271500) has the molecular formula C39H44N6O6 and a molecular weight of 692.82 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
• PubChem CID: 67271500
• Molecular Formula: C39H44N6O6
• Molecular Weight: 692.82 g/mol
• Exact Mass: 692.33
• IUPAC Name: 2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
• SMILES: CCOC(=O)C1Cc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccc(-c4cccc5c4CNC5=O)cc3)ccc2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H44N6O6/c1-8-50-35(47)31-19-25-18-27(17-14-24(25)22-44(31)37(49)51-39(5,6)7)45-33(20-32(43-45)38(2,3)4)42-36(48)41-26-15-12-23(13-16-26)28-10-9-11-29-30(28)21-40-34(29)46/h9-18,20,31H,8,19,21-22H2,1-7H3,(H,40,46)(H2,41,42,48)
• InChIKey: LRAOAAJXZIOJBW-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 143.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.82
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?

The IUPAC name of 2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (CID 67271500) is 2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.

What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?

The canonical SMILES for 2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)C1Cc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccc(-c4cccc5c4CNC5=O)cc3)ccc2CN1C(=O)OC(C)(C)C.

What is the InChIKey of 2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?

The InChIKey is LRAOAAJXZIOJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N6O6/c1-8-50-35(47)31-19-25-18-27(17-14-24(25)22-44(31)37(49)51-39(5,6)7)45-33(20-32(43-45)38(2,3)4)42-36(48)41-26-15-12-23(13-16-26)28-10-9-11-29-30(28)21-40-34(29)46/h9-18,20,31H,8,19,21-22H2,1-7H3,(H,40,46)(H2,41,42,48).

What are the key properties of 2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?

2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 692.82 g/mol, XLogP of 6.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 67271500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).