[4-[(R)-(3-hydroxyphenyl)-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone

C26H35N3O2 — CID 54338720

IUPAC[4-[(R)-(3-hydroxyphenyl)-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
SMILESC[C@@H]1CN([C@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(O)c2)[C@H](C)CN1C
InChIInChI=1S/C26H35N3O2/c1-19-18-29(20(2)17-27(19)3)25(23-8-7-9-24(30)16-23)21-10-12-22(13-11-21)26(31)28-14-5-4-6-15-28/h7-13,16,19-20,25,30H,4-6,14-15,17-18H2,1-3H3/t19-,20-,25-/m1/s1
InChIKeyTXJWAYLYNINYCX-UMEGOILYSA-N
MW421.59 g/mol
LogP4.13
Rot. Bonds4

About [4-[(R)-(3-hydroxyphenyl)-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone

[4-[(R)-(3-hydroxyphenyl)-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 54338720) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is [4-[(R)-(3-hydroxyphenyl)-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(R)-(3-hydroxyphenyl)-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
PubChem CID54338720
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name[4-[(R)-(3-hydroxyphenyl)-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
SMILESC[C@@H]1CN([C@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(O)c2)[C@H](C)CN1C
InChIInChI=1S/C26H35N3O2/c1-19-18-29(20(2)17-27(19)3)25(23-8-7-9-24(30)16-23)21-10-12-22(13-11-21)26(31)28-14-5-4-6-15-28/h7-13,16,19-20,25,30H,4-6,14-15,17-18H2,1-3H3/t19-,20-,25-/m1/s1
InChIKeyTXJWAYLYNINYCX-UMEGOILYSA-N
XLogP4.13
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(R)-(3-hydroxyphenyl)-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[(R)-(3-hydroxyphenyl)-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone (CID 54338720) is [4-[(R)-(3-hydroxyphenyl)-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[(R)-(3-hydroxyphenyl)-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[(R)-(3-hydroxyphenyl)-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone is C[C@@H]1CN([C@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(O)c2)[C@H](C)CN1C.
What is the InChIKey of [4-[(R)-(3-hydroxyphenyl)-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is TXJWAYLYNINYCX-UMEGOILYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-19-18-29(20(2)17-27(19)3)25(23-8-7-9-24(30)16-23)21-10-12-22(13-11-21)26(31)28-14-5-4-6-15-28/h7-13,16,19-20,25,30H,4-6,14-15,17-18H2,1-3H3/t19-,20-,25-/m1/s1.
What are the key properties of [4-[(R)-(3-hydroxyphenyl)-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
[4-[(R)-(3-hydroxyphenyl)-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 421.59 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-(3-hydroxyphenyl)-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 54338720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).