2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-isoindole-1-carboxamide

C26H30ClN3O3 — CID 68772223

IUPAC2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-isoindole-1-carboxamide
SMILESCC(CN1C(=O)c2ccccc2C1C(=O)NCC1CC(=O)N(C(C)C)C1)c1ccc(Cl)cc1
InChIInChI=1S/C26H30ClN3O3/c1-16(2)29-15-18(12-23(29)31)13-28-25(32)24-21-6-4-5-7-22(21)26(33)30(24)14-17(3)19-8-10-20(27)11-9-19/h4-11,16-18,24H,12-15H2,1-3H3,(H,28,32)
InChIKeyOOJQLTKJNCZIHJ-UHFFFAOYSA-N
MW468.00 g/mol
LogP4.01
Rot. Bonds7

About 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-isoindole-1-carboxamide

2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-isoindole-1-carboxamide (PubChem CID 68772223) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-isoindole-1-carboxamide
PubChem CID68772223
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC Name2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-isoindole-1-carboxamide
SMILESCC(CN1C(=O)c2ccccc2C1C(=O)NCC1CC(=O)N(C(C)C)C1)c1ccc(Cl)cc1
InChIInChI=1S/C26H30ClN3O3/c1-16(2)29-15-18(12-23(29)31)13-28-25(32)24-21-6-4-5-7-22(21)26(33)30(24)14-17(3)19-8-10-20(27)11-9-19/h4-11,16-18,24H,12-15H2,1-3H3,(H,28,32)
InChIKeyOOJQLTKJNCZIHJ-UHFFFAOYSA-N
XLogP4.01
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-isoindole-1-carboxamide (CID 68772223) is 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-isoindole-1-carboxamide is CC(CN1C(=O)c2ccccc2C1C(=O)NCC1CC(=O)N(C(C)C)C1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-isoindole-1-carboxamide?
The InChIKey is OOJQLTKJNCZIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3/c1-16(2)29-15-18(12-23(29)31)13-28-25(32)24-21-6-4-5-7-22(21)26(33)30(24)14-17(3)19-8-10-20(27)11-9-19/h4-11,16-18,24H,12-15H2,1-3H3,(H,28,32).
What are the key properties of 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-isoindole-1-carboxamide?
2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-isoindole-1-carboxamide has a molecular weight of 468.00 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68772223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).