3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one

C27H44N4O3 — CID 29153972

IUPAC3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one
SMILESO=C(CC[C@H]1CN(Cc2ccccc2)CC[C@H]1N1CCCC1)N1CCN(CCOCCO)CC1
InChIInChI=1S/C27H44N4O3/c32-19-21-34-20-18-28-14-16-31(17-15-28)27(33)9-8-25-23-29(22-24-6-2-1-3-7-24)13-10-26(25)30-11-4-5-12-30/h1-3,6-7,25-26,32H,4-5,8-23H2/t25-,26+/m0/s1
InChIKeyUQKJFPPAJDUEFM-IZZNHLLZSA-N
MW472.67 g/mol
LogP1.91
Rot. Bonds11

About 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one

3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one (PubChem CID 29153972) has the molecular formula C27H44N4O3 and a molecular weight of 472.67 g/mol. Its IUPAC name is 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one
PubChem CID29153972
Molecular FormulaC27H44N4O3
Molecular Weight472.67 g/mol
Exact Mass472.34
IUPAC Name3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one
SMILESO=C(CC[C@H]1CN(Cc2ccccc2)CC[C@H]1N1CCCC1)N1CCN(CCOCCO)CC1
InChIInChI=1S/C27H44N4O3/c32-19-21-34-20-18-28-14-16-31(17-15-28)27(33)9-8-25-23-29(22-24-6-2-1-3-7-24)13-10-26(25)30-11-4-5-12-30/h1-3,6-7,25-26,32H,4-5,8-23H2/t25-,26+/m0/s1
InChIKeyUQKJFPPAJDUEFM-IZZNHLLZSA-N
XLogP1.91
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one
CID 126464361
3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 126464264
1-benzyl-3-ethyl-4-piperidin-1-ylpiperidine
CID 134324909
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 118760522
1-(4-benzylpiperazin-1-yl)-3-(1-propylpiperidin-3-yl)propan-1-one
CID 45196701
1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
CID 28767056
methyl 3-[(3R,4S)-4-morpholin-4-yl-1-[(4-phenylphenyl)methyl]piperidin-3-yl]propanoate
CID 133122136
1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid
CID 90483423
3-[(3S,4R)-1-benzyl-4-morpholin-4-ylpiperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 28739752

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one (CID 29153972) is 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one is O=C(CC[C@H]1CN(Cc2ccccc2)CC[C@H]1N1CCCC1)N1CCN(CCOCCO)CC1.
What is the InChIKey of 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one?
The InChIKey is UQKJFPPAJDUEFM-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H44N4O3/c32-19-21-34-20-18-28-14-16-31(17-15-28)27(33)9-8-25-23-29(22-24-6-2-1-3-7-24)13-10-26(25)30-11-4-5-12-30/h1-3,6-7,25-26,32H,4-5,8-23H2/t25-,26+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one?
3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 472.67 g/mol, XLogP of 1.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 29153972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).