methyl (2R)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate

C28H34BrClN6O2 — CID 11853177

IUPACmethyl (2R)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN([C@@H](C(=O)OC)c2ccc(Br)cc2)CC1
InChIInChI=1S/C28H34BrClN6O2/c1-3-22-18-35(27-24(30)16-20(17-33-27)26-31-10-11-32-26)14-15-36(22)23-8-12-34(13-9-23)25(28(37)38-2)19-4-6-21(29)7-5-19/h4-7,10-11,16-17,22-23,25H,3,8-9,12-15,18H2,1-2H3,(H,31,32)/t22-,25+/m0/s1
InChIKeyCVRZJBMVLAMELP-WIOPSUGQSA-N
MW601.98 g/mol
LogP5.17
Rot. Bonds7

About methyl (2R)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate

methyl (2R)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate (PubChem CID 11853177) has the molecular formula C28H34BrClN6O2 and a molecular weight of 601.98 g/mol. Its IUPAC name is methyl (2R)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate
PubChem CID11853177
Molecular FormulaC28H34BrClN6O2
Molecular Weight601.98 g/mol
Exact Mass600.16
IUPAC Namemethyl (2R)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN([C@@H](C(=O)OC)c2ccc(Br)cc2)CC1
InChIInChI=1S/C28H34BrClN6O2/c1-3-22-18-35(27-24(30)16-20(17-33-27)26-31-10-11-32-26)14-15-36(22)23-8-12-34(13-9-23)25(28(37)38-2)19-4-6-21(29)7-5-19/h4-7,10-11,16-17,22-23,25H,3,8-9,12-15,18H2,1-2H3,(H,31,32)/t22-,25+/m0/s1
InChIKeyCVRZJBMVLAMELP-WIOPSUGQSA-N
XLogP5.17
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.98
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate?
The IUPAC name of methyl (2R)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate (CID 11853177) is methyl (2R)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate.
What is the SMILES notation for methyl (2R)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate?
The canonical SMILES for methyl (2R)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN([C@@H](C(=O)OC)c2ccc(Br)cc2)CC1.
What is the InChIKey of methyl (2R)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate?
The InChIKey is CVRZJBMVLAMELP-WIOPSUGQSA-N. The full InChI is InChI=1S/C28H34BrClN6O2/c1-3-22-18-35(27-24(30)16-20(17-33-27)26-31-10-11-32-26)14-15-36(22)23-8-12-34(13-9-23)25(28(37)38-2)19-4-6-21(29)7-5-19/h4-7,10-11,16-17,22-23,25H,3,8-9,12-15,18H2,1-2H3,(H,31,32)/t22-,25+/m0/s1.
What are the key properties of methyl (2R)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate?
methyl (2R)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate has a molecular weight of 601.98 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 11853177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).