tert-butyl (2S)-2-[5-[9-cyano-7-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C35H37N7O2 — CID 157197284

About tert-butyl (2S)-2-[5-[9-cyano-7-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[9-cyano-7-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 157197284) has the molecular formula C35H37N7O2 and a molecular weight of 587.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[9-cyano-7-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[9-cyano-7-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 157197284
• Molecular Formula: C35H37N7O2
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.30
• IUPAC Name: tert-butyl (2S)-2-[5-[9-cyano-7-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CN1CCC[C@H]1c1ncc(-c2ccc3c(c2)c(C#N)cc2cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc23)[nH]1
• InChI: InChI=1S/C35H37N7O2/c1-35(2,3)44-34(43)42-14-6-8-31(42)33-38-19-28(40-33)21-9-11-25-23(15-21)16-24(18-36)27-17-22(10-12-26(25)27)29-20-37-32(39-29)30-7-5-13-41(30)4/h9-12,15-17,19-20,30-31H,5-8,13-14H2,1-4H3,(H,37,39)(H,38,40)/t30-,31-/m0/s1
• InChIKey: DOHWKEIASDUGFQ-CONSDPRKSA-N
• XLogP: 7.48
• TPSA: 113.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[9-cyano-7-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[9-cyano-7-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 157197284) is tert-butyl (2S)-2-[5-[9-cyano-7-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[9-cyano-7-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[9-cyano-7-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CN1CCC[C@H]1c1ncc(-c2ccc3c(c2)c(C#N)cc2cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc23)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[5-[9-cyano-7-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is DOHWKEIASDUGFQ-CONSDPRKSA-N. The full InChI is InChI=1S/C35H37N7O2/c1-35(2,3)44-34(43)42-14-6-8-31(42)33-38-19-28(40-33)21-9-11-25-23(15-21)16-24(18-36)27-17-22(10-12-26(25)27)29-20-37-32(39-29)30-7-5-13-41(30)4/h9-12,15-17,19-20,30-31H,5-8,13-14H2,1-4H3,(H,37,39)(H,38,40)/t30-,31-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[9-cyano-7-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[9-cyano-7-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 587.73 g/mol, XLogP of 7.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[9-cyano-7-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157197284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).