(3S)-2-(5-amino-2-pyridinyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one

C26H27N5O2 — CID 145183248

IUPAC(3S)-2-(5-amino-2-pyridinyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
SMILESCc1ccc(N2CCN(C(=O)C[C@H]3c4ccccc4C(=O)N3c3ccc(N)cn3)CC2)cc1
InChIInChI=1S/C26H27N5O2/c1-18-6-9-20(10-7-18)29-12-14-30(15-13-29)25(32)16-23-21-4-2-3-5-22(21)26(33)31(23)24-11-8-19(27)17-28-24/h2-11,17,23H,12-16,27H2,1H3/t23-/m0/s1
InChIKeyKFZGXBYVNLCTGG-QHCPKHFHSA-N
MW441.54 g/mol
LogP3.41
Rot. Bonds4

About (3S)-2-(5-amino-2-pyridinyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one

(3S)-2-(5-amino-2-pyridinyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 145183248) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is (3S)-2-(5-amino-2-pyridinyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-(5-amino-2-pyridinyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
PubChem CID145183248
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name(3S)-2-(5-amino-2-pyridinyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
SMILESCc1ccc(N2CCN(C(=O)C[C@H]3c4ccccc4C(=O)N3c3ccc(N)cn3)CC2)cc1
InChIInChI=1S/C26H27N5O2/c1-18-6-9-20(10-7-18)29-12-14-30(15-13-29)25(32)16-23-21-4-2-3-5-22(21)26(33)31(23)24-11-8-19(27)17-28-24/h2-11,17,23H,12-16,27H2,1H3/t23-/m0/s1
InChIKeyKFZGXBYVNLCTGG-QHCPKHFHSA-N
XLogP3.41
TPSA82.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-2-(5-amino-2-pyridinyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-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

3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one;hydrochloride
CID 134145085
3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(5-nitro-2-pyridinyl)-3H-isoindol-1-one;hydrochloride
CID 134140999
(7R)-6-(4-methylphenyl)-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 95114135
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone
CID 86955627
ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 177161968
(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7677868
1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]hexan-1-one
CID 43461986
2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 11644682
(7R)-7-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 95114121
1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 43462000
2-(5-amino-2-pyridinyl)isoindole-1,3-dione
CID 55127187
6-(4-methylphenyl)-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71839530

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(5-amino-2-pyridinyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one?
The IUPAC name of (3S)-2-(5-amino-2-pyridinyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one (CID 145183248) is (3S)-2-(5-amino-2-pyridinyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-(5-amino-2-pyridinyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-(5-amino-2-pyridinyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one is Cc1ccc(N2CCN(C(=O)C[C@H]3c4ccccc4C(=O)N3c3ccc(N)cn3)CC2)cc1.
What is the InChIKey of (3S)-2-(5-amino-2-pyridinyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is KFZGXBYVNLCTGG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-18-6-9-20(10-7-18)29-12-14-30(15-13-29)25(32)16-23-21-4-2-3-5-22(21)26(33)31(23)24-11-8-19(27)17-28-24/h2-11,17,23H,12-16,27H2,1H3/t23-/m0/s1.
What are the key properties of (3S)-2-(5-amino-2-pyridinyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one?
(3S)-2-(5-amino-2-pyridinyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 441.54 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(5-amino-2-pyridinyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 145183248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).