methyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

C24H19N3O5 — CID 176708970

IUPACmethyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3[nH]c(=O)ccc3c2)C1=O)C(=O)OC
InChIInChI=1S/C24H19N3O5/c1-13(24(31)32-3)25-22(29)14(2)27-12-19-17(5-4-6-18(19)23(27)30)15-7-9-20-16(11-15)8-10-21(28)26-20/h4-11H,1-2,12H2,3H3,(H,25,29)(H,26,28)
InChIKeyOEEOFBHEJOLSKR-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.47
Rot. Bonds5

About methyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (PubChem CID 176708970) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is methyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
PubChem CID176708970
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Namemethyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3[nH]c(=O)ccc3c2)C1=O)C(=O)OC
InChIInChI=1S/C24H19N3O5/c1-13(24(31)32-3)25-22(29)14(2)27-12-19-17(5-4-6-18(19)23(27)30)15-7-9-20-16(11-15)8-10-21(28)26-20/h4-11H,1-2,12H2,3H3,(H,25,29)(H,26,28)
InChIKeyOEEOFBHEJOLSKR-UHFFFAOYSA-N
XLogP2.47
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 344672
CID 344672
CID 2785144
CID 2785144
CID 721301
CID 721301
CID 11257357
CID 11257357
CID 11290531
CID 11290531
CID 11439016
CID 11439016
CID 680595
CID 680595
CID 951909
CID 951909
CID 951912
CID 951912
CID 3153424
CID 3153424
CID 3157232
CID 3157232
CID 3244972
CID 3244972

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (CID 176708970) is methyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3[nH]c(=O)ccc3c2)C1=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The InChIKey is OEEOFBHEJOLSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-13(24(31)32-3)25-22(29)14(2)27-12-19-17(5-4-6-18(19)23(27)30)15-7-9-20-16(11-15)8-10-21(28)26-20/h4-11H,1-2,12H2,3H3,(H,25,29)(H,26,28).
What are the key properties of methyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate has a molecular weight of 429.43 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 176708970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).