(3S)-3-[4-[4-[4-[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane

C30H34N6 — CID 129022563

About (3S)-3-[4-[4-[4-[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane

(3S)-3-[4-[4-[4-[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane (PubChem CID 129022563) has the molecular formula C30H34N6 and a molecular weight of 478.64 g/mol. Its IUPAC name is (3S)-3-[4-[4-[4-[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane.

Molecular Properties

• Compound Name: (3S)-3-[4-[4-[4-[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
• PubChem CID: 129022563
• Molecular Formula: C30H34N6
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.28
• IUPAC Name: (3S)-3-[4-[4-[4-[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
• SMILES: Cc1[nH]c([C@@H]2CC3CC3N2)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4C[C@@H](C)[C@@H](C)N4)[nH]3)cc2)cc1
• InChI: InChI=1S/C30H34N6/c1-16-12-25(32-17(16)2)29-31-15-27(35-29)21-8-4-19(5-9-21)20-6-10-22(11-7-20)28-18(3)33-30(36-28)26-14-23-13-24(23)34-26/h4-11,15-17,23-26,32,34H,12-14H2,1-3H3,(H,31,35)(H,33,36)/t16-,17-,23?,24?,25+,26+/m1/s1
• InChIKey: MTZYZDKUQQZUKC-XAXQBYQSSA-N
• XLogP: 5.92
• TPSA: 81.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[4-[4-[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane?

The IUPAC name of (3S)-3-[4-[4-[4-[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane (CID 129022563) is (3S)-3-[4-[4-[4-[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane.

What is the SMILES notation for (3S)-3-[4-[4-[4-[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane?

The canonical SMILES for (3S)-3-[4-[4-[4-[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane is Cc1[nH]c([C@@H]2CC3CC3N2)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4C[C@@H](C)[C@@H](C)N4)[nH]3)cc2)cc1.

What is the InChIKey of (3S)-3-[4-[4-[4-[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane?

The InChIKey is MTZYZDKUQQZUKC-XAXQBYQSSA-N. The full InChI is InChI=1S/C30H34N6/c1-16-12-25(32-17(16)2)29-31-15-27(35-29)21-8-4-19(5-9-21)20-6-10-22(11-7-20)28-18(3)33-30(36-28)26-14-23-13-24(23)34-26/h4-11,15-17,23-26,32,34H,12-14H2,1-3H3,(H,31,35)(H,33,36)/t16-,17-,23?,24?,25+,26+/m1/s1.

What are the key properties of (3S)-3-[4-[4-[4-[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane?

(3S)-3-[4-[4-[4-[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane has a molecular weight of 478.64 g/mol, XLogP of 5.92, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[4-[4-[2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 129022563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).