3-(4-bromo-N-formylanilino)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-N-methylpropanamide

C29H29BrN4O5 — CID 170211818

IUPAC3-(4-bromo-N-formylanilino)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-N-methylpropanamide
SMILESCN(CCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C=O)c1ccc(Br)cc1
InChIInChI=1S/C29H29BrN4O5/c1-32(27(37)15-17-33(19-35)22-11-9-21(30)10-12-22)16-4-2-3-6-20-7-5-8-23-24(20)18-34(29(23)39)25-13-14-26(36)31-28(25)38/h5,7-12,19,25H,2,4,13-18H2,1H3,(H,31,36,38)
InChIKeyMEYIJOGABANFAR-UHFFFAOYSA-N
MW593.48 g/mol
LogP2.85
Rot. Bonds9

About 3-(4-bromo-N-formylanilino)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-N-methylpropanamide

3-(4-bromo-N-formylanilino)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-N-methylpropanamide (PubChem CID 170211818) has the molecular formula C29H29BrN4O5 and a molecular weight of 593.48 g/mol. Its IUPAC name is 3-(4-bromo-N-formylanilino)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(4-bromo-N-formylanilino)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-N-methylpropanamide
PubChem CID170211818
Molecular FormulaC29H29BrN4O5
Molecular Weight593.48 g/mol
Exact Mass592.13
IUPAC Name3-(4-bromo-N-formylanilino)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-N-methylpropanamide
SMILESCN(CCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C=O)c1ccc(Br)cc1
InChIInChI=1S/C29H29BrN4O5/c1-32(27(37)15-17-33(19-35)22-11-9-21(30)10-12-22)16-4-2-3-6-20-7-5-8-23-24(20)18-34(29(23)39)25-13-14-26(36)31-28(25)38/h5,7-12,19,25H,2,4,13-18H2,1H3,(H,31,36,38)
InChIKeyMEYIJOGABANFAR-UHFFFAOYSA-N
XLogP2.85
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoic acid
CID 155195041
3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166589
3-[7-(11-hydroxyundec-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171835945
3-[7-[5-(methylamino)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166594196
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690
tert-butyl N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 156735932
tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-(6-hydroxyhexyl)carbamate
CID 168832777
3-[3-oxo-7-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175977009
3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166593189
3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292346
tert-butyl N-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]-2-oxoethyl]carbamate
CID 168832706
3-[7-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156882901

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-N-formylanilino)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-N-methylpropanamide?
The IUPAC name of 3-(4-bromo-N-formylanilino)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-N-methylpropanamide (CID 170211818) is 3-(4-bromo-N-formylanilino)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-N-methylpropanamide.
What is the SMILES notation for 3-(4-bromo-N-formylanilino)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-N-methylpropanamide?
The canonical SMILES for 3-(4-bromo-N-formylanilino)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-N-methylpropanamide is CN(CCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromo-N-formylanilino)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-N-methylpropanamide?
The InChIKey is MEYIJOGABANFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN4O5/c1-32(27(37)15-17-33(19-35)22-11-9-21(30)10-12-22)16-4-2-3-6-20-7-5-8-23-24(20)18-34(29(23)39)25-13-14-26(36)31-28(25)38/h5,7-12,19,25H,2,4,13-18H2,1H3,(H,31,36,38).
What are the key properties of 3-(4-bromo-N-formylanilino)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-N-methylpropanamide?
3-(4-bromo-N-formylanilino)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-N-methylpropanamide has a molecular weight of 593.48 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-N-formylanilino)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]-N-methylpropanamide is sourced from PubChem (CID 170211818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).