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

C20H19BrN4O4 — CID 168880077

IUPAC4-bromo-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H19BrN4O4/c1-24-10-13(21)7-16(24)18(27)22-8-11-2-3-14-12(6-11)9-25(20(14)29)15-4-5-17(26)23-19(15)28/h2-3,6-7,10,15H,4-5,8-9H2,1H3,(H,22,27)(H,23,26,28)
InChIKeyKZKDHYSLHOIPME-UHFFFAOYSA-N
MW459.30 g/mol
LogP1.48
Rot. Bonds4

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

4-bromo-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methylpyrrole-2-carboxamide (PubChem CID 168880077) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is 4-bromo-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methylpyrrole-2-carboxamide
PubChem CID168880077
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC Name4-bromo-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H19BrN4O4/c1-24-10-13(21)7-16(24)18(27)22-8-11-2-3-14-12(6-11)9-25(20(14)29)15-4-5-17(26)23-19(15)28/h2-3,6-7,10,15H,4-5,8-9H2,1H3,(H,22,27)(H,23,26,28)
InChIKeyKZKDHYSLHOIPME-UHFFFAOYSA-N
XLogP1.48
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-methylsulfonylbenzamide
CID 44538015
(2E)-3-(4-bromophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-hydroxyiminopropanamide
CID 172624794
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 24789038
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methyl-2-phenylpropanamide
CID 162670524
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]morpholine-4-carboxamide
CID 44538415
(2S)-2-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-phenylpropanamide
CID 176805340
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]quinoxaline-2-carboxamide
CID 168880034
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
5-(4-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1,2-oxazole-3-carboxamide
CID 168880095
3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
CID 167288650

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methylpyrrole-2-carboxamide (CID 168880077) is 4-bromo-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methylpyrrole-2-carboxamide is Cn1cc(Br)cc1C(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-bromo-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is KZKDHYSLHOIPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4/c1-24-10-13(21)7-16(24)18(27)22-8-11-2-3-14-12(6-11)9-25(20(14)29)15-4-5-17(26)23-19(15)28/h2-3,6-7,10,15H,4-5,8-9H2,1H3,(H,22,27)(H,23,26,28).
What are the key properties of 4-bromo-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methylpyrrole-2-carboxamide?
4-bromo-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 459.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 168880077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).