methyl 2-[2-[3-oxo-7-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

C24H21N3O5 — CID 176709501

IUPACmethyl 2-[2-[3-oxo-7-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3c(c2)CCC(=O)N3)C1=O)C(=O)OC
InChIInChI=1S/C24H21N3O5/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/h4-7,9,11H,1-2,8,10,12H2,3H3,(H,25,29)(H,26,28)
InChIKeyZUOPUUIBKIOWGR-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.51
Rot. Bonds5

About methyl 2-[2-[3-oxo-7-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[3-oxo-7-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (PubChem CID 176709501) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is methyl 2-[2-[3-oxo-7-(2-oxo-3,4-dihydro-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-3,4-dihydro-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
PubChem CID176709501
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Namemethyl 2-[2-[3-oxo-7-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3c(c2)CCC(=O)N3)C1=O)C(=O)OC
InChIInChI=1S/C24H21N3O5/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/h4-7,9,11H,1-2,8,10,12H2,3H3,(H,25,29)(H,26,28)
InChIKeyZUOPUUIBKIOWGR-UHFFFAOYSA-N
XLogP2.51
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[3-oxo-7-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709237
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
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
methyl 2-[2-[3-oxo-7-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709059
methyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709303
6-(2-chloro-3-methylphenyl)-3,4-dihydro-1H-quinolin-2-one
CID 167292467
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
6-(3-methoxyphenyl)-3,4-dihydro-1H-quinolin-2-one
CID 163249682
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
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
acetaldehyde;methyl 2-[2-[8-[4-(methylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-oxo-7-(2-oxo-3,4-dihydro-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-3,4-dihydro-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (CID 176709501) is methyl 2-[2-[3-oxo-7-(2-oxo-3,4-dihydro-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-3,4-dihydro-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-3,4-dihydro-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3c(c2)CCC(=O)N3)C1=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-[3-oxo-7-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The InChIKey is ZUOPUUIBKIOWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/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/h4-7,9,11H,1-2,8,10,12H2,3H3,(H,25,29)(H,26,28).
What are the key properties of methyl 2-[2-[3-oxo-7-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[3-oxo-7-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate has a molecular weight of 431.45 g/mol, XLogP of 2.51, 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-3,4-dihydro-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 176709501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).