[4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone

C22H32N4O2 — CID 129481889

IUPAC[4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
SMILESCN1CCC[C@H]1C(=O)N1CCN(C[C@@H]2CCN(C(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C22H32N4O2/c1-23-10-5-8-20(23)22(28)25-14-12-24(13-15-25)16-18-9-11-26(17-18)21(27)19-6-3-2-4-7-19/h2-4,6-7,18,20H,5,8-17H2,1H3/t18-,20-/m0/s1
InChIKeyIHZZFWNIUOJNJK-ICSRJNTNSA-N
MW384.52 g/mol
LogP1.39
Rot. Bonds4

About [4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone

[4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone (PubChem CID 129481889) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is [4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
PubChem CID129481889
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name[4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
SMILESCN1CCC[C@H]1C(=O)N1CCN(C[C@@H]2CCN(C(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C22H32N4O2/c1-23-10-5-8-20(23)22(28)25-14-12-24(13-15-25)16-18-9-11-26(17-18)21(27)19-6-3-2-4-7-19/h2-4,6-7,18,20H,5,8-17H2,1H3/t18-,20-/m0/s1
InChIKeyIHZZFWNIUOJNJK-ICSRJNTNSA-N
XLogP1.39
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(1-benzoylpyrrolidin-3-yl)methyl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)methanone
CID 127265903
[(3R)-3-[[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 124740652
phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 100748063
phenyl-[3-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone;thiophene
CID 142015550
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 110284785
(4-benzoylpiperazin-1-yl)-[(2S)-1-ethylpiperidin-2-yl]methanone
CID 59105173
(4-ethylazepan-1-yl)-phenylmethanone
CID 23381477
[(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
CID 129481081
[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 1122466
2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile
CID 90648862
(3-aminopiperidin-1-yl)-(1-benzoylpyrrolidin-2-yl)methanone
CID 119380930
1-(1-methylpyrrolidine-2-carbonyl)piperidine-4-carboxylic acid
CID 110837392

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone (CID 129481889) is [4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone is CN1CCC[C@H]1C(=O)N1CCN(C[C@@H]2CCN(C(=O)c3ccccc3)C2)CC1.
What is the InChIKey of [4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The InChIKey is IHZZFWNIUOJNJK-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-23-10-5-8-20(23)22(28)25-14-12-24(13-15-25)16-18-9-11-26(17-18)21(27)19-6-3-2-4-7-19/h2-4,6-7,18,20H,5,8-17H2,1H3/t18-,20-/m0/s1.
What are the key properties of [4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
[4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone has a molecular weight of 384.52 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 129481889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).