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

C28H27N3O3 — CID 110558151

IUPAC3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCCc4ccccc43)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1
InChIInChI=1S/C28H27N3O3/c1-29(2)21-10-6-11-22(18-21)31-27(32)25(20-13-15-23(34-3)16-14-20)26(28(31)33)30-17-7-9-19-8-4-5-12-24(19)30/h4-6,8,10-16,18H,7,9,17H2,1-3H3
InChIKeySMCAFGJJCMNSAH-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.50
Rot. Bonds5

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

3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110558151) 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-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110558151
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCCc4ccccc43)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1
InChIInChI=1S/C28H27N3O3/c1-29(2)21-10-6-11-22(18-21)31-27(32)25(20-13-15-23(34-3)16-14-20)26(28(31)33)30-17-7-9-19-8-4-5-12-24(19)30/h4-6,8,10-16,18H,7,9,17H2,1-3H3
InChIKeySMCAFGJJCMNSAH-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-fluorophenyl)pyrrole-2,5-dione
CID 110545903
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(3-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557064
3-(3,4-dihydro-2H-quinolin-1-yl)-1,4-bis(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557315
3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567714
1-[3-(dimethylamino)phenyl]-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110558135
3-(2,3-dihydroindol-1-yl)-1-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555634
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110547250
3-(2,3-dihydroindol-1-yl)-1-(4-methoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560752
1-[3-(dimethylamino)phenyl]-3-(4-methoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110558141
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-methylphenyl)-1-phenylpyrrole-2,5-dione
CID 110573925
3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110546160
3-(3,4-dihydro-2H-quinolin-1-yl)-1,4-bis(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110549951

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110558151) is 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(N3CCCc4ccccc43)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is SMCAFGJJCMNSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-29(2)21-10-6-11-22(18-21)31-27(32)25(20-13-15-23(34-3)16-14-20)26(28(31)33)30-17-7-9-19-8-4-5-12-24(19)30/h4-6,8,10-16,18H,7,9,17H2,1-3H3.
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-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-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110558151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).