3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide

C26H31N5O4 — CID 29086549

IUPAC3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide
SMILESCc1ccccc1[C@]1(CC(=O)N2CCN(CCC(N)=O)CC2)CC(=O)N(Cc2cccnc2)C1=O
InChIInChI=1S/C26H31N5O4/c1-19-5-2-3-7-21(19)26(15-23(33)30-13-11-29(12-14-30)10-8-22(27)32)16-24(34)31(25(26)35)18-20-6-4-9-28-17-20/h2-7,9,17H,8,10-16,18H2,1H3,(H2,27,32)/t26-/m0/s1
InChIKeyZXZVNMXDRJRIAD-SANMLTNESA-N
MW477.57 g/mol
LogP1.00
Rot. Bonds8

About 3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide

3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide (PubChem CID 29086549) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide
PubChem CID29086549
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide
SMILESCc1ccccc1[C@]1(CC(=O)N2CCN(CCC(N)=O)CC2)CC(=O)N(Cc2cccnc2)C1=O
InChIInChI=1S/C26H31N5O4/c1-19-5-2-3-7-21(19)26(15-23(33)30-13-11-29(12-14-30)10-8-22(27)32)16-24(34)31(25(26)35)18-20-6-4-9-28-17-20/h2-7,9,17H,8,10-16,18H2,1H3,(H2,27,32)/t26-/m0/s1
InChIKeyZXZVNMXDRJRIAD-SANMLTNESA-N
XLogP1.00
TPSA116.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42436680
3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45214420
N-benzyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 45168626
N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 45201004
3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45185282
(3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42165590
(3S)-3-[2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 125165182
3-(3-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 126465429
ethyl 1-[2-[(3R)-1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-4-carboxylate
CID 42324913
1-(2-methoxyethyl)-3-(2-methylphenyl)-3-[2-oxo-2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 118755128
N-methyl-2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 42166097
3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 45221700

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide?
The IUPAC name of 3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide (CID 29086549) is 3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide.
What is the SMILES notation for 3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide?
The canonical SMILES for 3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide is Cc1ccccc1[C@]1(CC(=O)N2CCN(CCC(N)=O)CC2)CC(=O)N(Cc2cccnc2)C1=O.
What is the InChIKey of 3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide?
The InChIKey is ZXZVNMXDRJRIAD-SANMLTNESA-N. The full InChI is InChI=1S/C26H31N5O4/c1-19-5-2-3-7-21(19)26(15-23(33)30-13-11-29(12-14-30)10-8-22(27)32)16-24(34)31(25(26)35)18-20-6-4-9-28-17-20/h2-7,9,17H,8,10-16,18H2,1H3,(H2,27,32)/t26-/m0/s1.
What are the key properties of 3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide?
3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide has a molecular weight of 477.57 g/mol, XLogP of 1.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 29086549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).