methyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

C26H25N3O6 — CID 176709059

IUPACmethyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(C(=O)NC3CCOC3)cc2)C1=O)C(=O)OC
InChIInChI=1S/C26H25N3O6/c1-15(26(33)34-3)27-23(30)16(2)29-13-22-20(5-4-6-21(22)25(29)32)17-7-9-18(10-8-17)24(31)28-19-11-12-35-14-19/h4-10,19H,1-2,11-14H2,3H3,(H,27,30)(H,28,31)
InChIKeyMKFFDRBWNQAROQ-UHFFFAOYSA-N
MW475.50 g/mol
LogP2.14
Rot. Bonds7

About methyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (PubChem CID 176709059) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is methyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
PubChem CID176709059
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Namemethyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(C(=O)NC3CCOC3)cc2)C1=O)C(=O)OC
InChIInChI=1S/C26H25N3O6/c1-15(26(33)34-3)27-23(30)16(2)29-13-22-20(5-4-6-21(22)25(29)32)17-7-9-18(10-8-17)24(31)28-19-11-12-35-14-19/h4-10,19H,1-2,11-14H2,3H3,(H,27,30)(H,28,31)
InChIKeyMKFFDRBWNQAROQ-UHFFFAOYSA-N
XLogP2.14
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 52.14
H-Bond Donors ≤ 52
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-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709171
methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176708912
4-hydroxy-N-(oxolan-3-yl)benzamide
CID 80713158
4-(3-methoxy-2-pyridinyl)-N-[(3S)-oxolan-3-yl]benzamide
CID 126447092
4-morpholin-4-ylsulfonyl-N-(oxolan-3-yl)benzamide
CID 110868803
5-[4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]-N-propylthiophene-2-carboxamide
CID 126425253
3-fluoro-4-methoxy-N-(oxolan-3-yl)benzamide
CID 86780875
N-(oxolan-3-yl)furan-3-carboxamide
CID 130743970
3-(5-ethyl-1-methylpyrazol-4-yl)-N-[(3R)-oxolan-3-yl]benzamide
CID 125169993
N-(oxolan-3-yl)-3-sulfamoylbenzamide
CID 80712621
3-(azocan-1-ylsulfonyl)-N-[(3S)-oxolan-3-yl]benzamide
CID 97202366
2-[4-[[4-(2-methoxyphenyl)benzoyl]amino]piperidin-1-yl]acetic acid
CID 91777421

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (CID 176709059) is methyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(C(=O)NC3CCOC3)cc2)C1=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The InChIKey is MKFFDRBWNQAROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-15(26(33)34-3)27-23(30)16(2)29-13-22-20(5-4-6-21(22)25(29)32)17-7-9-18(10-8-17)24(31)28-19-11-12-35-14-19/h4-10,19H,1-2,11-14H2,3H3,(H,27,30)(H,28,31).
What are the key properties of methyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate has a molecular weight of 475.50 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 176709059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).