methyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen

C26H27N3O6 — CID 176709499

IUPACmethyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(C(=O)N3CCOCC3)cc2)C1=O)C(=O)OC.[H][H]
InChIInChI=1S/C26H25N3O6.H2/c1-16(26(33)34-3)27-23(30)17(2)29-15-22-20(5-4-6-21(22)25(29)32)18-7-9-19(10-8-18)24(31)28-11-13-35-14-12-28;/h4-10H,1-2,11-15H2,3H3,(H,27,30);1H
InChIKeyTYXLNIJBQACAAE-UHFFFAOYSA-N
MW477.52 g/mol
LogP2.34
Rot. Bonds6

About methyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen

methyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen (PubChem CID 176709499) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is methyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen
PubChem CID176709499
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Namemethyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(C(=O)N3CCOCC3)cc2)C1=O)C(=O)OC.[H][H]
InChIInChI=1S/C26H25N3O6.H2/c1-16(26(33)34-3)27-23(30)17(2)29-15-22-20(5-4-6-21(22)25(29)32)18-7-9-19(10-8-18)24(31)28-11-13-35-14-12-28;/h4-10H,1-2,11-15H2,3H3,(H,27,30);1H
InChIKeyTYXLNIJBQACAAE-UHFFFAOYSA-N
XLogP2.34
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176708912
methyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709303
2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)prop-2-enamide
CID 176709215
[4-(4-methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 3530238
N-[3-(3-hydroxyazetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide
CID 178062353
ethane;(4-methylphenyl)-morpholin-4-ylmethanone;propane
CID 176553137
4-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 70218339
3-methyl-9-[4-(morpholine-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 138532197
[4-[1-ethyl-2-(fluoroamino)-2,3-dihydrobenzimidazol-4-yl]phenyl]-morpholin-4-ylmethanone
CID 155052769
6-methyl-4-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen
CID 145081735
morpholin-4-yl-(4-pyrazolo[1,5-a]pyridin-3-ylphenyl)methanone
CID 144901391
[4-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone
CID 60635795

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen?
The IUPAC name of methyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen (CID 176709499) is methyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen.
What is the SMILES notation for methyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen?
The canonical SMILES for methyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen is C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(C(=O)N3CCOCC3)cc2)C1=O)C(=O)OC.[H][H].
What is the InChIKey of methyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen?
The InChIKey is TYXLNIJBQACAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6.H2/c1-16(26(33)34-3)27-23(30)17(2)29-15-22-20(5-4-6-21(22)25(29)32)18-7-9-19(10-8-18)24(31)28-11-13-35-14-12-28;/h4-10H,1-2,11-15H2,3H3,(H,27,30);1H.
What are the key properties of methyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen?
methyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen has a molecular weight of 477.52 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen is sourced from PubChem (CID 176709499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).