2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide

C29H37N3O4 — CID 170444137

IUPAC2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide
SMILESC=CCCC(C(=O)NC)N1Cc2c(OCc3ccc(CN4CC(C)OC(C)C4)cc3)cccc2C1=O
InChIInChI=1S/C29H37N3O4/c1-5-6-9-26(28(33)30-4)32-18-25-24(29(32)34)8-7-10-27(25)35-19-23-13-11-22(12-14-23)17-31-15-20(2)36-21(3)16-31/h5,7-8,10-14,20-21,26H,1,6,9,15-19H2,2-4H3,(H,30,33)
InChIKeyWPCKBJUICJMCNX-UHFFFAOYSA-N
MW491.63 g/mol
LogP3.91
Rot. Bonds10

About 2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide

2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide (PubChem CID 170444137) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide.

Molecular Properties

Compound Name2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide
PubChem CID170444137
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide
SMILESC=CCCC(C(=O)NC)N1Cc2c(OCc3ccc(CN4CC(C)OC(C)C4)cc3)cccc2C1=O
InChIInChI=1S/C29H37N3O4/c1-5-6-9-26(28(33)30-4)32-18-25-24(29(32)34)8-7-10-27(25)35-19-23-13-11-22(12-14-23)17-31-15-20(2)36-21(3)16-31/h5,7-8,10-14,20-21,26H,1,6,9,15-19H2,2-4H3,(H,30,33)
InChIKeyWPCKBJUICJMCNX-UHFFFAOYSA-N
XLogP3.91
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide?
The IUPAC name of 2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide (CID 170444137) is 2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide.
What is the SMILES notation for 2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide?
The canonical SMILES for 2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide is C=CCCC(C(=O)NC)N1Cc2c(OCc3ccc(CN4CC(C)OC(C)C4)cc3)cccc2C1=O.
What is the InChIKey of 2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide?
The InChIKey is WPCKBJUICJMCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-5-6-9-26(28(33)30-4)32-18-25-24(29(32)34)8-7-10-27(25)35-19-23-13-11-22(12-14-23)17-31-15-20(2)36-21(3)16-31/h5,7-8,10-14,20-21,26H,1,6,9,15-19H2,2-4H3,(H,30,33).
What are the key properties of 2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide?
2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide has a molecular weight of 491.63 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide is sourced from PubChem (CID 170444137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).