1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one

C24H35N5O — CID 124816048

IUPAC1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one
SMILESC[C@H]1CCCCN1CCC(=O)N1CCN([C@H](c2ccccc2)c2nccn2C)CC1
InChIInChI=1S/C24H35N5O/c1-20-8-6-7-13-27(20)14-11-22(30)28-16-18-29(19-17-28)23(21-9-4-3-5-10-21)24-25-12-15-26(24)2/h3-5,9-10,12,15,20,23H,6-8,11,13-14,16-19H2,1-2H3/t20-,23+/m0/s1
InChIKeyHRWNLWZLTCLSLP-NZQKXSOJSA-N
MW409.58 g/mol
LogP2.92
Rot. Bonds6

About 1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one

1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one (PubChem CID 124816048) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one
PubChem CID124816048
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one
SMILESC[C@H]1CCCCN1CCC(=O)N1CCN([C@H](c2ccccc2)c2nccn2C)CC1
InChIInChI=1S/C24H35N5O/c1-20-8-6-7-13-27(20)14-11-22(30)28-16-18-29(19-17-28)23(21-9-4-3-5-10-21)24-25-12-15-26(24)2/h3-5,9-10,12,15,20,23H,6-8,11,13-14,16-19H2,1-2H3/t20-,23+/m0/s1
InChIKeyHRWNLWZLTCLSLP-NZQKXSOJSA-N
XLogP2.92
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-methyl-4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazine
CID 12063609
1-ethyl-4-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 46972610
1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 46970334
4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
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2-imidazol-1-yl-1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46972601
1-(4-benzhydrylpiperazin-1-yl)-3-cyclohexylpropan-1-one
CID 1328826
(4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one
CID 92582921
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
(2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92589472
[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 92579221
3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 91795299
(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92564932

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one (CID 124816048) is 1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one is C[C@H]1CCCCN1CCC(=O)N1CCN([C@H](c2ccccc2)c2nccn2C)CC1.
What is the InChIKey of 1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one?
The InChIKey is HRWNLWZLTCLSLP-NZQKXSOJSA-N. The full InChI is InChI=1S/C24H35N5O/c1-20-8-6-7-13-27(20)14-11-22(30)28-16-18-29(19-17-28)23(21-9-4-3-5-10-21)24-25-12-15-26(24)2/h3-5,9-10,12,15,20,23H,6-8,11,13-14,16-19H2,1-2H3/t20-,23+/m0/s1.
What are the key properties of 1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one?
1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one has a molecular weight of 409.58 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 124816048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).