2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C25H32ClN3O3 — CID 43017395

IUPAC2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)CC(C(=O)N1CCN(Cc2cccc(Cl)c2)CC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C25H32ClN3O3/c1-17(2)14-22(29-23(30)20-8-3-4-9-21(20)24(29)31)25(32)28-12-10-27(11-13-28)16-18-6-5-7-19(26)15-18/h3-7,15,17,20-22H,8-14,16H2,1-2H3
InChIKeyVRQZGLZXQCSJSI-UHFFFAOYSA-N
MW458.00 g/mol
LogP3.35
Rot. Bonds6

About 2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 43017395) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is 2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID43017395
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)CC(C(=O)N1CCN(Cc2cccc(Cl)c2)CC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C25H32ClN3O3/c1-17(2)14-22(29-23(30)20-8-3-4-9-21(20)24(29)31)25(32)28-12-10-27(11-13-28)16-18-6-5-7-19(26)15-18/h3-7,15,17,20-22H,8-14,16H2,1-2H3
InChIKeyVRQZGLZXQCSJSI-UHFFFAOYSA-N
XLogP3.35
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methyl-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 24515380
(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11936700
(3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98244508
2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 43062318
2-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 55441933
(3aR,7aS)-2-[(2R)-4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98511878
2-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 46570587
3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502539
methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96574812
(3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124729210
N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31279747
2-[4-methyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 46561977

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 43017395) is 2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)CC(C(=O)N1CCN(Cc2cccc(Cl)c2)CC1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VRQZGLZXQCSJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-17(2)14-22(29-23(30)20-8-3-4-9-21(20)24(29)31)25(32)28-12-10-27(11-13-28)16-18-6-5-7-19(26)15-18/h3-7,15,17,20-22H,8-14,16H2,1-2H3.
What are the key properties of 2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 458.00 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 43017395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).