1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone

C15H25N5O — CID 97024455

IUPAC1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H]2CN(Cc3ncc[nH]3)C[C@H]2C)CC1
InChIInChI=1S/C15H25N5O/c1-12-9-18(11-15-16-3-4-17-15)10-14(12)20-7-5-19(6-8-20)13(2)21/h3-4,12,14H,5-11H2,1-2H3,(H,16,17)/t12-,14+/m1/s1
InChIKeyQMLLFNKYOWHQSG-OCCSQVGLSA-N
MW291.40 g/mol
LogP0.39
Rot. Bonds3

About 1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone

1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 97024455) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
PubChem CID97024455
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC Name1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H]2CN(Cc3ncc[nH]3)C[C@H]2C)CC1
InChIInChI=1S/C15H25N5O/c1-12-9-18(11-15-16-3-4-17-15)10-14(12)20-7-5-19(6-8-20)13(2)21/h3-4,12,14H,5-11H2,1-2H3,(H,16,17)/t12-,14+/m1/s1
InChIKeyQMLLFNKYOWHQSG-OCCSQVGLSA-N
XLogP0.39
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone (CID 97024455) is 1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@H]2CN(Cc3ncc[nH]3)C[C@H]2C)CC1.
What is the InChIKey of 1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is QMLLFNKYOWHQSG-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H25N5O/c1-12-9-18(11-15-16-3-4-17-15)10-14(12)20-7-5-19(6-8-20)13(2)21/h3-4,12,14H,5-11H2,1-2H3,(H,16,17)/t12-,14+/m1/s1.
What are the key properties of 1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 291.40 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 97024455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).