tert-butyl 4-[2-[4-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate;ethane;methane;methanol

C38H58N4O5 — CID 171082006

About tert-butyl 4-[2-[4-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate;ethane;methane;methanol

tert-butyl 4-[2-[4-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate;ethane;methane;methanol (PubChem CID 171082006) has the molecular formula C38H58N4O5 and a molecular weight of 650.91 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate;ethane;methane;methanol.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate;ethane;methane;methanol
• PubChem CID: 171082006
• Molecular Formula: C38H58N4O5
• Molecular Weight: 650.91 g/mol
• Exact Mass: 650.44
• IUPAC Name: tert-butyl 4-[2-[4-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate;ethane;methane;methanol
• SMILES: C.CC.CC.CO.Cn1cc(-c2cc(N)ccc2Oc2ccc(CCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2cc[nH]c2c1=O
• InChI: InChI=1S/C32H38N4O4.2C2H6.CH4O.CH4/c1-32(2,3)40-31(38)36-17-14-22(15-18-36)6-5-21-7-10-24(11-8-21)39-28-12-9-23(33)19-26(28)27-20-35(4)30(37)29-25(27)13-16-34-29;3*1-2;/h7-13,16,19-20,22,34H,5-6,14-15,17-18,33H2,1-4H3;2*1-2H3;2H,1H3;1H4
• InChIKey: RLOFGXWXLVUQKB-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 122.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.91
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate;ethane;methane;methanol?

The IUPAC name of tert-butyl 4-[2-[4-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate;ethane;methane;methanol (CID 171082006) is tert-butyl 4-[2-[4-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate;ethane;methane;methanol.

What is the SMILES notation for tert-butyl 4-[2-[4-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate;ethane;methane;methanol?

The canonical SMILES for tert-butyl 4-[2-[4-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate;ethane;methane;methanol is C.CC.CC.CO.Cn1cc(-c2cc(N)ccc2Oc2ccc(CCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2cc[nH]c2c1=O.

What is the InChIKey of tert-butyl 4-[2-[4-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate;ethane;methane;methanol?

The InChIKey is RLOFGXWXLVUQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4.2C2H6.CH4O.CH4/c1-32(2,3)40-31(38)36-17-14-22(15-18-36)6-5-21-7-10-24(11-8-21)39-28-12-9-23(33)19-26(28)27-20-35(4)30(37)29-25(27)13-16-34-29;3*1-2;/h7-13,16,19-20,22,34H,5-6,14-15,17-18,33H2,1-4H3;2*1-2H3;2H,1H3;1H4.

What are the key properties of tert-butyl 4-[2-[4-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate;ethane;methane;methanol?

tert-butyl 4-[2-[4-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate;ethane;methane;methanol has a molecular weight of 650.91 g/mol, XLogP of 8.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate;ethane;methane;methanol is sourced from PubChem (CID 171082006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).