(4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone

C29H33N3O — CID 10225228

IUPAC(4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1Cc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H33N3O/c33-29(27-17-10-18-32(27)23-24-11-4-1-5-12-24)31-21-19-30(20-22-31)28(25-13-6-2-7-14-25)26-15-8-3-9-16-26/h1-9,11-16,27-28H,10,17-23H2/t27-/m0/s1
InChIKeyRGCRTHSCUIRGPX-MHZLTWQESA-N
MW439.60 g/mol
LogP4.58
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone (PubChem CID 10225228) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone
PubChem CID10225228
Molecular FormulaC29H33N3O
Molecular Weight439.60 g/mol
Exact Mass439.26
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1Cc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H33N3O/c33-29(27-17-10-18-32(27)23-24-11-4-1-5-12-24)31-21-19-30(20-22-31)28(25-13-6-2-7-14-25)26-15-8-3-9-16-26/h1-9,11-16,27-28H,10,17-23H2/t27-/m0/s1
InChIKeyRGCRTHSCUIRGPX-MHZLTWQESA-N
XLogP4.58
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone (CID 10225228) is (4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone is O=C([C@@H]1CCCN1Cc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone?
The InChIKey is RGCRTHSCUIRGPX-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33N3O/c33-29(27-17-10-18-32(27)23-24-11-4-1-5-12-24)31-21-19-30(20-22-31)28(25-13-6-2-7-14-25)26-15-8-3-9-16-26/h1-9,11-16,27-28H,10,17-23H2/t27-/m0/s1.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone has a molecular weight of 439.60 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 10225228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).