(3S)-3-phenylpyrrolidine;6-pyridin-4-yl-1H-benzimidazole

C22H22N4 — CID 143821957

IUPAC(3S)-3-phenylpyrrolidine;6-pyridin-4-yl-1H-benzimidazole
SMILESc1cc(-c2ccc3nc[nH]c3c2)ccn1.c1ccc([C@@H]2CCNC2)cc1
InChIInChI=1S/C12H9N3.C10H13N/c1-2-11-12(15-8-14-11)7-10(1)9-3-5-13-6-4-9;1-2-4-9(5-3-1)10-6-7-11-8-10/h1-8H,(H,14,15);1-5,10-11H,6-8H2/t;10-/m.1/s1
InChIKeyDLRQFUWCAQNVRJ-RLGBJRSSSA-N
MW342.45 g/mol
LogP4.39
Rot. Bonds2

About (3S)-3-phenylpyrrolidine;6-pyridin-4-yl-1H-benzimidazole

(3S)-3-phenylpyrrolidine;6-pyridin-4-yl-1H-benzimidazole (PubChem CID 143821957) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is (3S)-3-phenylpyrrolidine;6-pyridin-4-yl-1H-benzimidazole.

Molecular Properties

Compound Name(3S)-3-phenylpyrrolidine;6-pyridin-4-yl-1H-benzimidazole
PubChem CID143821957
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC Name(3S)-3-phenylpyrrolidine;6-pyridin-4-yl-1H-benzimidazole
SMILESc1cc(-c2ccc3nc[nH]c3c2)ccn1.c1ccc([C@@H]2CCNC2)cc1
InChIInChI=1S/C12H9N3.C10H13N/c1-2-11-12(15-8-14-11)7-10(1)9-3-5-13-6-4-9;1-2-4-9(5-3-1)10-6-7-11-8-10/h1-8H,(H,14,15);1-5,10-11H,6-8H2/t;10-/m.1/s1
InChIKeyDLRQFUWCAQNVRJ-RLGBJRSSSA-N
XLogP4.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenylpyrrolidine;6-pyridin-4-yl-1H-benzimidazole?
The IUPAC name of (3S)-3-phenylpyrrolidine;6-pyridin-4-yl-1H-benzimidazole (CID 143821957) is (3S)-3-phenylpyrrolidine;6-pyridin-4-yl-1H-benzimidazole.
What is the SMILES notation for (3S)-3-phenylpyrrolidine;6-pyridin-4-yl-1H-benzimidazole?
The canonical SMILES for (3S)-3-phenylpyrrolidine;6-pyridin-4-yl-1H-benzimidazole is c1cc(-c2ccc3nc[nH]c3c2)ccn1.c1ccc([C@@H]2CCNC2)cc1.
What is the InChIKey of (3S)-3-phenylpyrrolidine;6-pyridin-4-yl-1H-benzimidazole?
The InChIKey is DLRQFUWCAQNVRJ-RLGBJRSSSA-N. The full InChI is InChI=1S/C12H9N3.C10H13N/c1-2-11-12(15-8-14-11)7-10(1)9-3-5-13-6-4-9;1-2-4-9(5-3-1)10-6-7-11-8-10/h1-8H,(H,14,15);1-5,10-11H,6-8H2/t;10-/m.1/s1.
What are the key properties of (3S)-3-phenylpyrrolidine;6-pyridin-4-yl-1H-benzimidazole?
(3S)-3-phenylpyrrolidine;6-pyridin-4-yl-1H-benzimidazole has a molecular weight of 342.45 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenylpyrrolidine;6-pyridin-4-yl-1H-benzimidazole is sourced from PubChem (CID 143821957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).