1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone

C32H46N4O3 — CID 162217513

IUPAC1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESCC(C)CCN1CCN(Cc2cccc(C(=O)N3[C@H](C)CN(Cc4ccc(C(=O)CO)cc4)C[C@@H]3C)c2)CC1
InChIInChI=1S/C32H46N4O3/c1-24(2)12-13-33-14-16-34(17-15-33)22-28-6-5-7-30(18-28)32(39)36-25(3)19-35(20-26(36)4)21-27-8-10-29(11-9-27)31(38)23-37/h5-11,18,24-26,37H,12-17,19-23H2,1-4H3/t25-,26+
InChIKeyZTRARBGTAJYJMX-WMPKNSHKSA-N
MW534.75 g/mol
LogP3.76
Rot. Bonds10

About 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone

1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (PubChem CID 162217513) has the molecular formula C32H46N4O3 and a molecular weight of 534.75 g/mol. Its IUPAC name is 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
PubChem CID162217513
Molecular FormulaC32H46N4O3
Molecular Weight534.75 g/mol
Exact Mass534.36
IUPAC Name1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESCC(C)CCN1CCN(Cc2cccc(C(=O)N3[C@H](C)CN(Cc4ccc(C(=O)CO)cc4)C[C@@H]3C)c2)CC1
InChIInChI=1S/C32H46N4O3/c1-24(2)12-13-33-14-16-34(17-15-33)22-28-6-5-7-30(18-28)32(39)36-25(3)19-35(20-26(36)4)21-27-8-10-29(11-9-27)31(38)23-37/h5-11,18,24-26,37H,12-17,19-23H2,1-4H3/t25-,26+
InChIKeyZTRARBGTAJYJMX-WMPKNSHKSA-N
XLogP3.76
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.75
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 148715636
1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 158073855
4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367285
1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 159750912
2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone
CID 160501122
1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 158824822
1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 147523502
4-[[(3R,5S)-3,5-dimethyl-4-[3-(morpholine-4-carbonyl)benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 166937642
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
2-[1-[(3R,5S)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]propyl]benzoic acid
CID 126739899
4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 144920782

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (CID 162217513) is 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is CC(C)CCN1CCN(Cc2cccc(C(=O)N3[C@H](C)CN(Cc4ccc(C(=O)CO)cc4)C[C@@H]3C)c2)CC1.
What is the InChIKey of 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The InChIKey is ZTRARBGTAJYJMX-WMPKNSHKSA-N. The full InChI is InChI=1S/C32H46N4O3/c1-24(2)12-13-33-14-16-34(17-15-33)22-28-6-5-7-30(18-28)32(39)36-25(3)19-35(20-26(36)4)21-27-8-10-29(11-9-27)31(38)23-37/h5-11,18,24-26,37H,12-17,19-23H2,1-4H3/t25-,26+.
What are the key properties of 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone has a molecular weight of 534.75 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 162217513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).