3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide

C22H28BrN3O4 — CID 55451163

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C22H28BrN3O4/c23-16-4-5-17-18(14-16)21(29)26(20(17)28)9-6-19(27)24-15-22(7-2-1-3-8-22)25-10-12-30-13-11-25/h4-5,14H,1-3,6-13,15H2,(H,24,27)
InChIKeyQMKCFWVXAXNYLK-UHFFFAOYSA-N
MW478.39 g/mol
LogP2.59
Rot. Bonds6

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide (PubChem CID 55451163) has the molecular formula C22H28BrN3O4 and a molecular weight of 478.39 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide
PubChem CID55451163
Molecular FormulaC22H28BrN3O4
Molecular Weight478.39 g/mol
Exact Mass477.13
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C22H28BrN3O4/c23-16-4-5-17-18(14-16)21(29)26(20(17)28)9-6-19(27)24-15-22(7-2-1-3-8-22)25-10-12-30-13-11-25/h4-5,14H,1-3,6-13,15H2,(H,24,27)
InChIKeyQMKCFWVXAXNYLK-UHFFFAOYSA-N
XLogP2.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide (CID 55451163) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide is O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide?
The InChIKey is QMKCFWVXAXNYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O4/c23-16-4-5-17-18(14-16)21(29)26(20(17)28)9-6-19(27)24-15-22(7-2-1-3-8-22)25-10-12-30-13-11-25/h4-5,14H,1-3,6-13,15H2,(H,24,27).
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide?
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide has a molecular weight of 478.39 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide is sourced from PubChem (CID 55451163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).