[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

C24H28N4O — CID 25031073

IUPAC[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESCc1nc2ccccc2n1Cc1ccc(C(=O)N2CC[C@H](N3CCCC3)C2)cc1
InChIInChI=1S/C24H28N4O/c1-18-25-22-6-2-3-7-23(22)28(18)16-19-8-10-20(11-9-19)24(29)27-15-12-21(17-27)26-13-4-5-14-26/h2-3,6-11,21H,4-5,12-17H2,1H3/t21-/m0/s1
InChIKeyKUCJGGHJCKSUBY-NRFANRHFSA-N
MW388.52 g/mol
LogP3.70
Rot. Bonds4

About [4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (PubChem CID 25031073) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is [4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
PubChem CID25031073
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESCc1nc2ccccc2n1Cc1ccc(C(=O)N2CC[C@H](N3CCCC3)C2)cc1
InChIInChI=1S/C24H28N4O/c1-18-25-22-6-2-3-7-23(22)28(18)16-19-8-10-20(11-9-19)24(29)27-15-12-21(17-27)26-13-4-5-14-26/h2-3,6-11,21H,4-5,12-17H2,1H3/t21-/m0/s1
InChIKeyKUCJGGHJCKSUBY-NRFANRHFSA-N
XLogP3.70
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (CID 25031073) is [4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is Cc1nc2ccccc2n1Cc1ccc(C(=O)N2CC[C@H](N3CCCC3)C2)cc1.
What is the InChIKey of [4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The InChIKey is KUCJGGHJCKSUBY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N4O/c1-18-25-22-6-2-3-7-23(22)28(18)16-19-8-10-20(11-9-19)24(29)27-15-12-21(17-27)26-13-4-5-14-26/h2-3,6-11,21H,4-5,12-17H2,1H3/t21-/m0/s1.
What are the key properties of [4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone has a molecular weight of 388.52 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 25031073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).