3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione

C28H27N3O3 — CID 110567714

IUPAC3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCCc3ccccc32)C(=O)N(c2cccc(N(C)C)c2)C1=O
InChIInChI=1S/C28H27N3O3/c1-29(2)20-12-8-13-21(18-20)31-27(32)25(22-14-5-7-16-24(22)34-3)26(28(31)33)30-17-9-11-19-10-4-6-15-23(19)30/h4-8,10,12-16,18H,9,11,17H2,1-3H3
InChIKeyBBQUCPLVUNJYJJ-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.50
Rot. Bonds5

About 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione

3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110567714) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110567714
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCCc3ccccc32)C(=O)N(c2cccc(N(C)C)c2)C1=O
InChIInChI=1S/C28H27N3O3/c1-29(2)20-12-8-13-21(18-20)31-27(32)25(22-14-5-7-16-24(22)34-3)26(28(31)33)30-17-9-11-19-10-4-6-15-23(19)30/h4-8,10,12-16,18H,9,11,17H2,1-3H3
InChIKeyBBQUCPLVUNJYJJ-UHFFFAOYSA-N
XLogP4.50
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110558151
3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545903
1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567538
1-[3-(dimethylamino)phenyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110581667
3-(2,3-dihydroindol-1-yl)-4-(2-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110567625
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110566300
1-(2,4-difluorophenyl)-3-(2,3-dihydroindol-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567788
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(3-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557064
1-(4-chloro-2-methylphenyl)-3-(2,3-dihydroindol-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567540
3-(3,4-dihydro-2H-quinolin-1-yl)-1-hexyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566334
3-(3,4-dihydro-2H-quinolin-1-yl)-1,4-bis(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110549951
3-(3,4-dihydro-2H-quinolin-1-yl)-1,4-bis(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557315

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110567714) is 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(N2CCCc3ccccc32)C(=O)N(c2cccc(N(C)C)c2)C1=O.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is BBQUCPLVUNJYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-29(2)20-12-8-13-21(18-20)31-27(32)25(22-14-5-7-16-24(22)34-3)26(28(31)33)30-17-9-11-19-10-4-6-15-23(19)30/h4-8,10,12-16,18H,9,11,17H2,1-3H3.
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 453.54 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110567714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).