1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone

C29H38N4O4 — CID 158073855

IUPAC1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESCC(=O)N1CCN(Cc2cccc(C(=O)N3[C@H](C)CN(Cc4ccc(C(=O)CO)cc4)C[C@@H]3C)c2)CC1
InChIInChI=1S/C29H38N4O4/c1-21-16-31(18-24-7-9-26(10-8-24)28(36)20-34)17-22(2)33(21)29(37)27-6-4-5-25(15-27)19-30-11-13-32(14-12-30)23(3)35/h4-10,15,21-22,34H,11-14,16-20H2,1-3H3/t21-,22+
InChIKeyFMDDMQQXPQXVKO-SZPZYZBQSA-N
MW506.65 g/mol
LogP2.26
Rot. Bonds7

About 1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone

1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (PubChem CID 158073855) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
PubChem CID158073855
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESCC(=O)N1CCN(Cc2cccc(C(=O)N3[C@H](C)CN(Cc4ccc(C(=O)CO)cc4)C[C@@H]3C)c2)CC1
InChIInChI=1S/C29H38N4O4/c1-21-16-31(18-24-7-9-26(10-8-24)28(36)20-34)17-22(2)33(21)29(37)27-6-4-5-25(15-27)19-30-11-13-32(14-12-30)23(3)35/h4-10,15,21-22,34H,11-14,16-20H2,1-3H3/t21-,22+
InChIKeyFMDDMQQXPQXVKO-SZPZYZBQSA-N
XLogP2.26
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 162217513
1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 159750912
4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367285
2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone
CID 160501122
2-[1-[(3R,5S)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]propyl]benzoic acid
CID 126739899
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804
1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 147523502
1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 158824822
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
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)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (CID 158073855) is 1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is CC(=O)N1CCN(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)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The InChIKey is FMDDMQQXPQXVKO-SZPZYZBQSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-21-16-31(18-24-7-9-26(10-8-24)28(36)20-34)17-22(2)33(21)29(37)27-6-4-5-25(15-27)19-30-11-13-32(14-12-30)23(3)35/h4-10,15,21-22,34H,11-14,16-20H2,1-3H3/t21-,22+.
What are the key properties of 1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone has a molecular weight of 506.65 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 158073855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).