2-[(5S)-4,5-dimethylpyrrolidin-2-yl]-5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole

C29H34N6 — CID 90151746

IUPAC2-[(5S)-4,5-dimethylpyrrolidin-2-yl]-5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole
SMILESCC1CCC(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CC(C)[C@H](C)N6)[nH]5)cc4)cc3)[nH]2)N1
InChIInChI=1S/C29H34N6/c1-17-14-25(33-19(17)3)29-31-16-27(35-29)23-11-7-21(8-12-23)20-5-9-22(10-6-20)26-15-30-28(34-26)24-13-4-18(2)32-24/h5-12,15-19,24-25,32-33H,4,13-14H2,1-3H3,(H,30,34)(H,31,35)/t17?,18?,19-,24?,25?/m0/s1
InChIKeyKAQCSTYUNKWCMN-DITPXBAXSA-N
MW466.63 g/mol
LogP6.01
Rot. Bonds5

About 2-[(5S)-4,5-dimethylpyrrolidin-2-yl]-5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole

2-[(5S)-4,5-dimethylpyrrolidin-2-yl]-5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole (PubChem CID 90151746) has the molecular formula C29H34N6 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-[(5S)-4,5-dimethylpyrrolidin-2-yl]-5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole.

Molecular Properties

Compound Name2-[(5S)-4,5-dimethylpyrrolidin-2-yl]-5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole
PubChem CID90151746
Molecular FormulaC29H34N6
Molecular Weight466.63 g/mol
Exact Mass466.28
IUPAC Name2-[(5S)-4,5-dimethylpyrrolidin-2-yl]-5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole
SMILESCC1CCC(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CC(C)[C@H](C)N6)[nH]5)cc4)cc3)[nH]2)N1
InChIInChI=1S/C29H34N6/c1-17-14-25(33-19(17)3)29-31-16-27(35-29)23-11-7-21(8-12-23)20-5-9-22(10-6-20)26-15-30-28(34-26)24-13-4-18(2)32-24/h5-12,15-19,24-25,32-33H,4,13-14H2,1-3H3,(H,30,34)(H,31,35)/t17?,18?,19-,24?,25?/m0/s1
InChIKeyKAQCSTYUNKWCMN-DITPXBAXSA-N
XLogP6.01
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-4,5-dimethylpyrrolidin-2-yl]-5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole?
The IUPAC name of 2-[(5S)-4,5-dimethylpyrrolidin-2-yl]-5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole (CID 90151746) is 2-[(5S)-4,5-dimethylpyrrolidin-2-yl]-5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole.
What is the SMILES notation for 2-[(5S)-4,5-dimethylpyrrolidin-2-yl]-5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole?
The canonical SMILES for 2-[(5S)-4,5-dimethylpyrrolidin-2-yl]-5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole is CC1CCC(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CC(C)[C@H](C)N6)[nH]5)cc4)cc3)[nH]2)N1.
What is the InChIKey of 2-[(5S)-4,5-dimethylpyrrolidin-2-yl]-5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole?
The InChIKey is KAQCSTYUNKWCMN-DITPXBAXSA-N. The full InChI is InChI=1S/C29H34N6/c1-17-14-25(33-19(17)3)29-31-16-27(35-29)23-11-7-21(8-12-23)20-5-9-22(10-6-20)26-15-30-28(34-26)24-13-4-18(2)32-24/h5-12,15-19,24-25,32-33H,4,13-14H2,1-3H3,(H,30,34)(H,31,35)/t17?,18?,19-,24?,25?/m0/s1.
What are the key properties of 2-[(5S)-4,5-dimethylpyrrolidin-2-yl]-5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole?
2-[(5S)-4,5-dimethylpyrrolidin-2-yl]-5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole has a molecular weight of 466.63 g/mol, XLogP of 6.01, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-4,5-dimethylpyrrolidin-2-yl]-5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole is sourced from PubChem (CID 90151746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).