4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one

C21H32N4O — CID 99974370

IUPAC4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one
SMILESCN1CCN([C@H]2CCN(C(=O)CCCN3Cc4ccccc4C3)C2)CC1
InChIInChI=1S/C21H32N4O/c1-22-11-13-24(14-12-22)20-8-10-25(17-20)21(26)7-4-9-23-15-18-5-2-3-6-19(18)16-23/h2-3,5-6,20H,4,7-17H2,1H3/t20-/m0/s1
InChIKeyBFSZVOGZHOVOPM-FQEVSTJZSA-N
MW356.51 g/mol
LogP1.63
Rot. Bonds5

About 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one

4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 99974370) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID99974370
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one
SMILESCN1CCN([C@H]2CCN(C(=O)CCCN3Cc4ccccc4C3)C2)CC1
InChIInChI=1S/C21H32N4O/c1-22-11-13-24(14-12-22)20-8-10-25(17-20)21(26)7-4-9-23-15-18-5-2-3-6-19(18)16-23/h2-3,5-6,20H,4,7-17H2,1H3/t20-/m0/s1
InChIKeyBFSZVOGZHOVOPM-FQEVSTJZSA-N
XLogP1.63
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-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-(1,3-dihydroisoindol-2-yl)-1-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)propan-1-one
CID 50976959
(3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 126450015
4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one
CID 166618263
2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
CID 125165105
4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one
CID 25488493
2-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 50951633
3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 70717709
4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 92637858
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one
CID 54447693
[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 125170268
3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one
CID 97062071

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one (CID 99974370) is 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one is CN1CCN([C@H]2CCN(C(=O)CCCN3Cc4ccccc4C3)C2)CC1.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is BFSZVOGZHOVOPM-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H32N4O/c1-22-11-13-24(14-12-22)20-8-10-25(17-20)21(26)7-4-9-23-15-18-5-2-3-6-19(18)16-23/h2-3,5-6,20H,4,7-17H2,1H3/t20-/m0/s1.
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one?
4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 356.51 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 99974370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).