tert-butyl (1R,5R)-5-[[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-6-azabicyclo[3.2.1]octane-6-carboxylate

C31H36N4O4 — CID 90430983

About tert-butyl (1R,5R)-5-[[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-6-azabicyclo[3.2.1]octane-6-carboxylate

tert-butyl (1R,5R)-5-[[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-6-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 90430983) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is tert-butyl (1R,5R)-5-[[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-6-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5R)-5-[[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-6-azabicyclo[3.2.1]octane-6-carboxylate
• PubChem CID: 90430983
• Molecular Formula: C31H36N4O4
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.27
• IUPAC Name: tert-butyl (1R,5R)-5-[[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-6-azabicyclo[3.2.1]octane-6-carboxylate
• SMILES: CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@]45CCC[C@@H](CN4C(=O)OC(C)(C)C)C5)cc3)cc21
• InChI: InChI=1S/C31H36N4O4/c1-30(2,3)39-29(38)35-19-21-6-5-13-31(35,17-21)28(37)33-25(18-32)14-20-7-9-22(10-8-20)23-11-12-24-16-27(36)34(4)26(24)15-23/h7-12,15,21,25H,5-6,13-14,16-17,19H2,1-4H3,(H,33,37)/t21-,25+,31-/m1/s1
• InChIKey: OIXDHFSSPRJISP-HDZOOMBCSA-N
• XLogP: 4.60
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-5-[[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-6-azabicyclo[3.2.1]octane-6-carboxylate?

The IUPAC name of tert-butyl (1R,5R)-5-[[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-6-azabicyclo[3.2.1]octane-6-carboxylate (CID 90430983) is tert-butyl (1R,5R)-5-[[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-6-azabicyclo[3.2.1]octane-6-carboxylate.

What is the SMILES notation for tert-butyl (1R,5R)-5-[[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-6-azabicyclo[3.2.1]octane-6-carboxylate?

The canonical SMILES for tert-butyl (1R,5R)-5-[[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-6-azabicyclo[3.2.1]octane-6-carboxylate is CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@]45CCC[C@@H](CN4C(=O)OC(C)(C)C)C5)cc3)cc21.

What is the InChIKey of tert-butyl (1R,5R)-5-[[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-6-azabicyclo[3.2.1]octane-6-carboxylate?

The InChIKey is OIXDHFSSPRJISP-HDZOOMBCSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-30(2,3)39-29(38)35-19-21-6-5-13-31(35,17-21)28(37)33-25(18-32)14-20-7-9-22(10-8-20)23-11-12-24-16-27(36)34(4)26(24)15-23/h7-12,15,21,25H,5-6,13-14,16-17,19H2,1-4H3,(H,33,37)/t21-,25+,31-/m1/s1.

What are the key properties of tert-butyl (1R,5R)-5-[[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-6-azabicyclo[3.2.1]octane-6-carboxylate?

tert-butyl (1R,5R)-5-[[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-6-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5R)-5-[[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-6-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 90430983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).