4-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-pyrrole-2-carboxamide

C25H21ClN4O4 — CID 168880086

IUPAC4-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C1CCC(N2Cc3cc(CNC(=O)c4cc(-c5cccc(Cl)c5)c[nH]4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H21ClN4O4/c26-18-3-1-2-15(9-18)16-10-20(27-12-16)23(32)28-11-14-4-5-19-17(8-14)13-30(25(19)34)21-6-7-22(31)29-24(21)33/h1-5,8-10,12,21,27H,6-7,11,13H2,(H,28,32)(H,29,31,33)
InChIKeyDPCQCNUUCOCLND-UHFFFAOYSA-N
MW476.92 g/mol
LogP3.03
Rot. Bonds5

About 4-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-pyrrole-2-carboxamide

4-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 168880086) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID168880086
Molecular FormulaC25H21ClN4O4
Molecular Weight476.92 g/mol
Exact Mass476.13
IUPAC Name4-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C1CCC(N2Cc3cc(CNC(=O)c4cc(-c5cccc(Cl)c5)c[nH]4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H21ClN4O4/c26-18-3-1-2-15(9-18)16-10-20(27-12-16)23(32)28-11-14-4-5-19-17(8-14)13-30(25(19)34)21-6-7-22(31)29-24(21)33/h1-5,8-10,12,21,27H,6-7,11,13H2,(H,28,32)(H,29,31,33)
InChIKeyDPCQCNUUCOCLND-UHFFFAOYSA-N
XLogP3.03
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1,2-oxazole-3-carboxamide
CID 168880095
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
6-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-indazole-3-carboxamide
CID 168880037
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]quinoxaline-2-carboxamide
CID 168880034
1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 70944165
N-[(3-aminophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 166425852
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-phenylphenyl)prop-2-ynamide
CID 167288982
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
2-[4-chloro-2-(trifluoromethoxy)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 118647031
tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate
CID 170177193
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-methylsulfonylbenzamide
CID 44538015
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(2-hydroxyphenyl)acetamide
CID 175954660

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-pyrrole-2-carboxamide (CID 168880086) is 4-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-pyrrole-2-carboxamide is O=C1CCC(N2Cc3cc(CNC(=O)c4cc(-c5cccc(Cl)c5)c[nH]4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 4-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is DPCQCNUUCOCLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c26-18-3-1-2-15(9-18)16-10-20(27-12-16)23(32)28-11-14-4-5-19-17(8-14)13-30(25(19)34)21-6-7-22(31)29-24(21)33/h1-5,8-10,12,21,27H,6-7,11,13H2,(H,28,32)(H,29,31,33).
What are the key properties of 4-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-pyrrole-2-carboxamide?
4-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 476.92 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 168880086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).