2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H26N4O4 — CID 17411944

IUPAC2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C23H26N4O4/c1-14(26-21(29)16-6-2-3-7-17(16)22(26)30)20(28)25-12-10-15(11-13-25)27-19-9-5-4-8-18(19)24-23(27)31/h2-5,8-9,14-17H,6-7,10-13H2,1H3,(H,24,31)
InChIKeyQINVGKNIDLUGRC-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.83
Rot. Bonds3

About 2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 17411944) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID17411944
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C23H26N4O4/c1-14(26-21(29)16-6-2-3-7-17(16)22(26)30)20(28)25-12-10-15(11-13-25)27-19-9-5-4-8-18(19)24-23(27)31/h2-5,8-9,14-17H,6-7,10-13H2,1H3,(H,24,31)
InChIKeyQINVGKNIDLUGRC-UHFFFAOYSA-N
XLogP1.83
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

3-[1-(2-amino-3-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119696098
3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 40880204
3-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55431766
3-[1-(2-aminopentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119274801
3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 17468558
N-[4-methyl-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentan-2-yl]benzamide
CID 44756255
N-(2-methylsulfanylphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 24735703
3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 135665527
3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 58863178
N-(2-methylphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 20605984
CID 91445374
CID 91445374
methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
CID 134069333

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 17411944) is 2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QINVGKNIDLUGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-14(26-21(29)16-6-2-3-7-17(16)22(26)30)20(28)25-12-10-15(11-13-25)27-19-9-5-4-8-18(19)24-23(27)31/h2-5,8-9,14-17H,6-7,10-13H2,1H3,(H,24,31).
What are the key properties of 2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 422.49 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 17411944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).