(4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one

C19H21N5O — CID 128976826

IUPAC(4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](NCc2ccc3c(c2)ncn3C)[C@@H]1c1cccnc1
InChIInChI=1S/C19H21N5O/c1-23-12-22-15-8-13(5-6-17(15)23)10-21-16-9-18(25)24(2)19(16)14-4-3-7-20-11-14/h3-8,11-12,16,19,21H,9-10H2,1-2H3/t16-,19+/m1/s1
InChIKeyAFJINSIIRHGHMW-APWZRJJASA-N
MW335.41 g/mol
LogP2.03
Rot. Bonds4

About (4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one

(4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one (PubChem CID 128976826) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is (4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one
PubChem CID128976826
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name(4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](NCc2ccc3c(c2)ncn3C)[C@@H]1c1cccnc1
InChIInChI=1S/C19H21N5O/c1-23-12-22-15-8-13(5-6-17(15)23)10-21-16-9-18(25)24(2)19(16)14-4-3-7-20-11-14/h3-8,11-12,16,19,21H,9-10H2,1-2H3/t16-,19+/m1/s1
InChIKeyAFJINSIIRHGHMW-APWZRJJASA-N
XLogP2.03
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one (CID 128976826) is (4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one is CN1C(=O)C[C@@H](NCc2ccc3c(c2)ncn3C)[C@@H]1c1cccnc1.
What is the InChIKey of (4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one?
The InChIKey is AFJINSIIRHGHMW-APWZRJJASA-N. The full InChI is InChI=1S/C19H21N5O/c1-23-12-22-15-8-13(5-6-17(15)23)10-21-16-9-18(25)24(2)19(16)14-4-3-7-20-11-14/h3-8,11-12,16,19,21H,9-10H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of (4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one?
(4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one has a molecular weight of 335.41 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one is sourced from PubChem (CID 128976826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).