[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C29H39N3O4 — CID 58189122

IUPAC[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)N3CC[C@H](CO)C3)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C29H39N3O4/c1-35-27-12-11-24(18-28(27)36-26-9-5-6-10-26)30-15-16-32(29(34)31-14-13-23(19-31)21-33)25(20-30)17-22-7-3-2-4-8-22/h2-4,7-8,11-12,18,23,25-26,33H,5-6,9-10,13-17,19-21H2,1H3/t23-,25-/m0/s1
InChIKeyAUNLXVDNSINYLK-ZCYQVOJMSA-N
MW493.65 g/mol
LogP4.18
Rot. Bonds7

About [(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 58189122) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is [(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID58189122
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)N3CC[C@H](CO)C3)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C29H39N3O4/c1-35-27-12-11-24(18-28(27)36-26-9-5-6-10-26)30-15-16-32(29(34)31-14-13-23(19-31)21-33)25(20-30)17-22-7-3-2-4-8-22/h2-4,7-8,11-12,18,23,25-26,33H,5-6,9-10,13-17,19-21H2,1H3/t23-,25-/m0/s1
InChIKeyAUNLXVDNSINYLK-ZCYQVOJMSA-N
XLogP4.18
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze [(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone 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-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 58189146
[4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 123537220
2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide
CID 66824930
[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-(1-hydroxycyclopropyl)methanone
CID 67292598
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 58189028
3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide
CID 66825417
methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate
CID 66826508
ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate
CID 123451512
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 58188998
1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone
CID 67289879
4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 58189011
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 58188948

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 58189122) is [(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is COc1ccc(N2CCN(C(=O)N3CC[C@H](CO)C3)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1.
What is the InChIKey of [(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is AUNLXVDNSINYLK-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-35-27-12-11-24(18-28(27)36-26-9-5-6-10-26)30-15-16-32(29(34)31-14-13-23(19-31)21-33)25(20-30)17-22-7-3-2-4-8-22/h2-4,7-8,11-12,18,23,25-26,33H,5-6,9-10,13-17,19-21H2,1H3/t23-,25-/m0/s1.
What are the key properties of [(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 493.65 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58189122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).