tert-butyl N-[[1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]-N-cyclohexylcarbamate

C31H39N5O4 — CID 123745105

About tert-butyl N-[[1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]-N-cyclohexylcarbamate

tert-butyl N-[[1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]-N-cyclohexylcarbamate (PubChem CID 123745105) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is tert-butyl N-[[1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]-N-cyclohexylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]-N-cyclohexylcarbamate
• PubChem CID: 123745105
• Molecular Formula: C31H39N5O4
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.30
• IUPAC Name: tert-butyl N-[[1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]-N-cyclohexylcarbamate
• SMILES: CC(C)N1Cc2cc(-c3ccc(CC(C#N)NC(=O)N(C(=O)OC(C)(C)C)C4CCCCC4)cc3)cnc2C1=O
• InChI: InChI=1S/C31H39N5O4/c1-20(2)35-19-24-16-23(18-33-27(24)28(35)37)22-13-11-21(12-14-22)15-25(17-32)34-29(38)36(26-9-7-6-8-10-26)30(39)40-31(3,4)5/h11-14,16,18,20,25-26H,6-10,15,19H2,1-5H3,(H,34,38)
• InChIKey: FEFZVCCTXYENLW-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 115.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]-N-cyclohexylcarbamate?

The IUPAC name of tert-butyl N-[[1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]-N-cyclohexylcarbamate (CID 123745105) is tert-butyl N-[[1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]-N-cyclohexylcarbamate.

What is the SMILES notation for tert-butyl N-[[1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]-N-cyclohexylcarbamate?

The canonical SMILES for tert-butyl N-[[1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]-N-cyclohexylcarbamate is CC(C)N1Cc2cc(-c3ccc(CC(C#N)NC(=O)N(C(=O)OC(C)(C)C)C4CCCCC4)cc3)cnc2C1=O.

What is the InChIKey of tert-butyl N-[[1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]-N-cyclohexylcarbamate?

The InChIKey is FEFZVCCTXYENLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-20(2)35-19-24-16-23(18-33-27(24)28(35)37)22-13-11-21(12-14-22)15-25(17-32)34-29(38)36(26-9-7-6-8-10-26)30(39)40-31(3,4)5/h11-14,16,18,20,25-26H,6-10,15,19H2,1-5H3,(H,34,38).

What are the key properties of tert-butyl N-[[1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]-N-cyclohexylcarbamate?

tert-butyl N-[[1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]-N-cyclohexylcarbamate has a molecular weight of 545.68 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]-N-cyclohexylcarbamate is sourced from PubChem (CID 123745105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).