3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

C25H28N2O4 — CID 110566436

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(c2ccccc2OC)=C(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C25H28N2O4/c1-3-31-16-8-14-27-24(28)22(20-11-6-7-12-21(20)30-2)23(25(27)29)26-15-13-18-9-4-5-10-19(18)17-26/h4-7,9-12H,3,8,13-17H2,1-2H3
InChIKeyCMDBVBPWWZRMDR-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.26
Rot. Bonds8

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110566436) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110566436
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(c2ccccc2OC)=C(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C25H28N2O4/c1-3-31-16-8-14-27-24(28)22(20-11-6-7-12-21(20)30-2)23(25(27)29)26-15-13-18-9-4-5-10-19(18)17-26/h4-7,9-12H,3,8,13-17H2,1-2H3
InChIKeyCMDBVBPWWZRMDR-UHFFFAOYSA-N
XLogP3.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxypropyl)-3-(2-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110566432
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565364
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110565520
1-(3-butoxypropyl)-3-(2,3-dihydroindol-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566421
3-(2-methoxyphenyl)-1-octyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566520
1-butyl-3-(2-methoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110565797
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione
CID 110559298
1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578445
3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110566126
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566462
3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110565755
1-butyl-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565793

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110566436) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is CCOCCCN1C(=O)C(c2ccccc2OC)=C(N2CCc3ccccc3C2)C1=O.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is CMDBVBPWWZRMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-3-31-16-8-14-27-24(28)22(20-11-6-7-12-21(20)30-2)23(25(27)29)26-15-13-18-9-4-5-10-19(18)17-26/h4-7,9-12H,3,8,13-17H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 420.51 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110566436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).