tert-butyl 4-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]propan-2-yloxy]-2-methylbutan-2-yl]oxypiperidine-1-carboxylate

C38H50N4O6 — CID 171082456

About tert-butyl 4-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]propan-2-yloxy]-2-methylbutan-2-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]propan-2-yloxy]-2-methylbutan-2-yl]oxypiperidine-1-carboxylate (PubChem CID 171082456) has the molecular formula C38H50N4O6 and a molecular weight of 658.84 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]propan-2-yloxy]-2-methylbutan-2-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]propan-2-yloxy]-2-methylbutan-2-yl]oxypiperidine-1-carboxylate
• PubChem CID: 171082456
• Molecular Formula: C38H50N4O6
• Molecular Weight: 658.84 g/mol
• Exact Mass: 658.37
• IUPAC Name: tert-butyl 4-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]propan-2-yloxy]-2-methylbutan-2-yl]oxypiperidine-1-carboxylate
• SMILES: Cn1cc(-c2cc(N)ccc2Oc2cccc(C(C)(C)OCCC(C)(C)OC3CCN(C(=O)OC(C)(C)C)CC3)c2)c2cc[nH]c2c1=O
• InChI: InChI=1S/C38H50N4O6/c1-36(2,3)48-35(44)42-19-15-27(16-20-42)47-37(4,5)17-21-45-38(6,7)25-10-9-11-28(22-25)46-32-13-12-26(39)23-30(32)31-24-41(8)34(43)33-29(31)14-18-40-33/h9-14,18,22-24,27,40H,15-17,19-21,39H2,1-8H3
• InChIKey: UNCDAHZZORAFLS-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 121.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.84
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]propan-2-yloxy]-2-methylbutan-2-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]propan-2-yloxy]-2-methylbutan-2-yl]oxypiperidine-1-carboxylate (CID 171082456) is tert-butyl 4-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]propan-2-yloxy]-2-methylbutan-2-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]propan-2-yloxy]-2-methylbutan-2-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]propan-2-yloxy]-2-methylbutan-2-yl]oxypiperidine-1-carboxylate is Cn1cc(-c2cc(N)ccc2Oc2cccc(C(C)(C)OCCC(C)(C)OC3CCN(C(=O)OC(C)(C)C)CC3)c2)c2cc[nH]c2c1=O.

What is the InChIKey of tert-butyl 4-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]propan-2-yloxy]-2-methylbutan-2-yl]oxypiperidine-1-carboxylate?

The InChIKey is UNCDAHZZORAFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O6/c1-36(2,3)48-35(44)42-19-15-27(16-20-42)47-37(4,5)17-21-45-38(6,7)25-10-9-11-28(22-25)46-32-13-12-26(39)23-30(32)31-24-41(8)34(43)33-29(31)14-18-40-33/h9-14,18,22-24,27,40H,15-17,19-21,39H2,1-8H3.

What are the key properties of tert-butyl 4-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]propan-2-yloxy]-2-methylbutan-2-yl]oxypiperidine-1-carboxylate?

tert-butyl 4-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]propan-2-yloxy]-2-methylbutan-2-yl]oxypiperidine-1-carboxylate has a molecular weight of 658.84 g/mol, XLogP of 7.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]propan-2-yloxy]-2-methylbutan-2-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 171082456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).