2-[1-[1-[2-(3-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one

C26H28ClN3O3 — CID 134796950

IUPAC2-[1-[1-[2-(3-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one
SMILESO=C(C1CCCN1C(=O)Cc1cccc(Cl)c1)N1CCC(N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C26H28ClN3O3/c27-20-7-3-5-18(15-20)16-24(31)29-12-4-9-23(29)26(33)28-13-10-21(11-14-28)30-17-19-6-1-2-8-22(19)25(30)32/h1-3,5-8,15,21,23H,4,9-14,16-17H2
InChIKeyZMCBKQSNWBXUMI-UHFFFAOYSA-N
MW465.98 g/mol
LogP3.52
Rot. Bonds4

About 2-[1-[1-[2-(3-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one

2-[1-[1-[2-(3-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one (PubChem CID 134796950) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is 2-[1-[1-[2-(3-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[1-[2-(3-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one
PubChem CID134796950
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name2-[1-[1-[2-(3-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one
SMILESO=C(C1CCCN1C(=O)Cc1cccc(Cl)c1)N1CCC(N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C26H28ClN3O3/c27-20-7-3-5-18(15-20)16-24(31)29-12-4-9-23(29)26(33)28-13-10-21(11-14-28)30-17-19-6-1-2-8-22(19)25(30)32/h1-3,5-8,15,21,23H,4,9-14,16-17H2
InChIKeyZMCBKQSNWBXUMI-UHFFFAOYSA-N
XLogP3.52
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3990198
9b-(3-Chlorophenyl)-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 11304327
(+/-)-7-chloro-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-one
CID 11737032
N-(4-{4-[(4-chlorophenyl)phenylmethyl]piperazin-1-yl}butyl)isoindolin-1,3-dione
CID 13687192
6-[3-Chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 25217408
3-(4-chloro-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2,6-dioxopiperidine
CID 66823592
6-chloro-2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 67189726
N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68772321
2-[2-(4-chlorophenyl)propyl]-3-oxo-N-propyl-1H-isoindole-1-carboxamide
CID 68775231
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-methylbenzamide
CID 118247047
2-[3-[4-[(2,4-Dichlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 1346216
1'-(3-Chlorobenzoyl)-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine
CID 24817339

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[2-(3-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-[1-[2-(3-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one (CID 134796950) is 2-[1-[1-[2-(3-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[1-[2-(3-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[1-[2-(3-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one is O=C(C1CCCN1C(=O)Cc1cccc(Cl)c1)N1CCC(N2Cc3ccccc3C2=O)CC1.
What is the InChIKey of 2-[1-[1-[2-(3-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one?
The InChIKey is ZMCBKQSNWBXUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c27-20-7-3-5-18(15-20)16-24(31)29-12-4-9-23(29)26(33)28-13-10-21(11-14-28)30-17-19-6-1-2-8-22(19)25(30)32/h1-3,5-8,15,21,23H,4,9-14,16-17H2.
What are the key properties of 2-[1-[1-[2-(3-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one?
2-[1-[1-[2-(3-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one has a molecular weight of 465.98 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[2-(3-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 134796950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).