(3S,4R)-1-benzyl-4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid

C25H32N4O3 — CID 91923598

IUPAC(3S,4R)-1-benzyl-4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN1CCN(c2ccc(CNC(=O)[C@H]3CN(Cc4ccccc4)C[C@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C25H32N4O3/c1-27-11-13-29(14-12-27)21-9-7-19(8-10-21)15-26-24(30)22-17-28(18-23(22)25(31)32)16-20-5-3-2-4-6-20/h2-10,22-23H,11-18H2,1H3,(H,26,30)(H,31,32)/t22-,23+/m0/s1
InChIKeyYXODOZICLNNGAG-XZOQPEGZSA-N
MW436.56 g/mol
LogP1.89
Rot. Bonds7

About (3S,4R)-1-benzyl-4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 91923598) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID91923598
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(3S,4R)-1-benzyl-4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN1CCN(c2ccc(CNC(=O)[C@H]3CN(Cc4ccccc4)C[C@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C25H32N4O3/c1-27-11-13-29(14-12-27)21-9-7-19(8-10-21)15-26-24(30)22-17-28(18-23(22)25(31)32)16-20-5-3-2-4-6-20/h2-10,22-23H,11-18H2,1H3,(H,26,30)(H,31,32)/t22-,23+/m0/s1
InChIKeyYXODOZICLNNGAG-XZOQPEGZSA-N
XLogP1.89
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 91923598) is (3S,4R)-1-benzyl-4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is CN1CCN(c2ccc(CNC(=O)[C@H]3CN(Cc4ccccc4)C[C@H]3C(=O)O)cc2)CC1.
What is the InChIKey of (3S,4R)-1-benzyl-4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YXODOZICLNNGAG-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-27-11-13-29(14-12-27)21-9-7-19(8-10-21)15-26-24(30)22-17-28(18-23(22)25(31)32)16-20-5-3-2-4-6-20/h2-10,22-23H,11-18H2,1H3,(H,26,30)(H,31,32)/t22-,23+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 436.56 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91923598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).