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

C27H35N3O3 — CID 148715636

IUPAC1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESC[C@@H]1CN(Cc2ccc(C(=O)CO)cc2)C[C@H](C)N1C(=O)c1cccc(CN2CCCC2)c1
InChIInChI=1S/C27H35N3O3/c1-20-15-29(17-22-8-10-24(11-9-22)26(32)19-31)16-21(2)30(20)27(33)25-7-5-6-23(14-25)18-28-12-3-4-13-28/h5-11,14,20-21,31H,3-4,12-13,15-19H2,1-2H3/t20-,21+
InChIKeyNYBCCGPUILLQRD-OYRHEFFESA-N
MW449.60 g/mol
LogP3.19
Rot. Bonds7

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

1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (PubChem CID 148715636) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
PubChem CID148715636
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESC[C@@H]1CN(Cc2ccc(C(=O)CO)cc2)C[C@H](C)N1C(=O)c1cccc(CN2CCCC2)c1
InChIInChI=1S/C27H35N3O3/c1-20-15-29(17-22-8-10-24(11-9-22)26(32)19-31)16-21(2)30(20)27(33)25-7-5-6-23(14-25)18-28-12-3-4-13-28/h5-11,14,20-21,31H,3-4,12-13,15-19H2,1-2H3/t20-,21+
InChIKeyNYBCCGPUILLQRD-OYRHEFFESA-N
XLogP3.19
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 158073855
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
2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone
CID 160501122
4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367285
4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367461
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-[[3,5-dimethyl-4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269674
[3-(hydroxymethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 110904757
4-[[(3R,5S)-3,5-dimethyl-4-[3-(morpholine-4-carbonyl)benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 166937642
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (CID 148715636) is 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is C[C@@H]1CN(Cc2ccc(C(=O)CO)cc2)C[C@H](C)N1C(=O)c1cccc(CN2CCCC2)c1.
What is the InChIKey of 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The InChIKey is NYBCCGPUILLQRD-OYRHEFFESA-N. The full InChI is InChI=1S/C27H35N3O3/c1-20-15-29(17-22-8-10-24(11-9-22)26(32)19-31)16-21(2)30(20)27(33)25-7-5-6-23(14-25)18-28-12-3-4-13-28/h5-11,14,20-21,31H,3-4,12-13,15-19H2,1-2H3/t20-,21+.
What are the key properties of 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone has a molecular weight of 449.60 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 148715636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).