5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-piperidin-1-ylpyridine

C40H43N9 — CID 67236693

IUPAC5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-piperidin-1-ylpyridine
SMILESc1cc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)n2-c2ccc(N3CCCCC3)nc2)ccc1-c1cnc([C@@H]2CCCN2)[nH]1
InChIInChI=1S/C40H43N9/c1-2-22-48(23-3-1)38-19-16-31(24-43-38)49-36(29-12-8-27(9-13-29)34-25-44-39(46-34)32-6-4-20-41-32)17-18-37(49)30-14-10-28(11-15-30)35-26-45-40(47-35)33-7-5-21-42-33/h8-19,24-26,32-33,41-42H,1-7,20-23H2,(H,44,46)(H,45,47)/t32-,33-/m0/s1
InChIKeyXYCUADVAESJJMX-LQJZCPKCSA-N
MW649.85 g/mol
LogP7.83
Rot. Bonds8

About 5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-piperidin-1-ylpyridine

5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-piperidin-1-ylpyridine (PubChem CID 67236693) has the molecular formula C40H43N9 and a molecular weight of 649.85 g/mol. Its IUPAC name is 5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-piperidin-1-ylpyridine.

Molecular Properties

Compound Name5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-piperidin-1-ylpyridine
PubChem CID67236693
Molecular FormulaC40H43N9
Molecular Weight649.85 g/mol
Exact Mass649.36
IUPAC Name5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-piperidin-1-ylpyridine
SMILESc1cc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)n2-c2ccc(N3CCCCC3)nc2)ccc1-c1cnc([C@@H]2CCCN2)[nH]1
InChIInChI=1S/C40H43N9/c1-2-22-48(23-3-1)38-19-16-31(24-43-38)49-36(29-12-8-27(9-13-29)34-25-44-39(46-34)32-6-4-20-41-32)17-18-37(49)30-14-10-28(11-15-30)35-26-45-40(47-35)33-7-5-21-42-33/h8-19,24-26,32-33,41-42H,1-7,20-23H2,(H,44,46)(H,45,47)/t32-,33-/m0/s1
InChIKeyXYCUADVAESJJMX-LQJZCPKCSA-N
XLogP7.83
TPSA102.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.85
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-piperidin-1-ylpyridine?
The IUPAC name of 5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-piperidin-1-ylpyridine (CID 67236693) is 5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-piperidin-1-ylpyridine.
What is the SMILES notation for 5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-piperidin-1-ylpyridine?
The canonical SMILES for 5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-piperidin-1-ylpyridine is c1cc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)n2-c2ccc(N3CCCCC3)nc2)ccc1-c1cnc([C@@H]2CCCN2)[nH]1.
What is the InChIKey of 5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-piperidin-1-ylpyridine?
The InChIKey is XYCUADVAESJJMX-LQJZCPKCSA-N. The full InChI is InChI=1S/C40H43N9/c1-2-22-48(23-3-1)38-19-16-31(24-43-38)49-36(29-12-8-27(9-13-29)34-25-44-39(46-34)32-6-4-20-41-32)17-18-37(49)30-14-10-28(11-15-30)35-26-45-40(47-35)33-7-5-21-42-33/h8-19,24-26,32-33,41-42H,1-7,20-23H2,(H,44,46)(H,45,47)/t32-,33-/m0/s1.
What are the key properties of 5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-piperidin-1-ylpyridine?
5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-piperidin-1-ylpyridine has a molecular weight of 649.85 g/mol, XLogP of 7.83, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-piperidin-1-ylpyridine is sourced from PubChem (CID 67236693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).