2-[2-(dimethylamino)ethyl]-6-[4-(4-methoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione

C26H24N4O3 — CID 73213335

IUPAC2-[2-(dimethylamino)ethyl]-6-[4-(4-methoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(-c2cnn(-c3ccc4c5c(cccc35)C(=O)N(CCN(C)C)C4=O)c2)cc1
InChIInChI=1S/C26H24N4O3/c1-28(2)13-14-29-25(31)21-6-4-5-20-23(12-11-22(24(20)21)26(29)32)30-16-18(15-27-30)17-7-9-19(33-3)10-8-17/h4-12,15-16H,13-14H2,1-3H3
InChIKeyYHFNPRXJPCIOIC-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.86
Rot. Bonds6

About 2-[2-(dimethylamino)ethyl]-6-[4-(4-methoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione

2-[2-(dimethylamino)ethyl]-6-[4-(4-methoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 73213335) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-6-[4-(4-methoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-6-[4-(4-methoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID73213335
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name2-[2-(dimethylamino)ethyl]-6-[4-(4-methoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(-c2cnn(-c3ccc4c5c(cccc35)C(=O)N(CCN(C)C)C4=O)c2)cc1
InChIInChI=1S/C26H24N4O3/c1-28(2)13-14-29-25(31)21-6-4-5-20-23(12-11-22(24(20)21)26(29)32)30-16-18(15-27-30)17-7-9-19(33-3)10-8-17/h4-12,15-16H,13-14H2,1-3H3
InChIKeyYHFNPRXJPCIOIC-UHFFFAOYSA-N
XLogP3.86
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-6-[4-(4-methoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-6-[4-(4-methoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione (CID 73213335) is 2-[2-(dimethylamino)ethyl]-6-[4-(4-methoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-6-[4-(4-methoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-6-[4-(4-methoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione is COc1ccc(-c2cnn(-c3ccc4c5c(cccc35)C(=O)N(CCN(C)C)C4=O)c2)cc1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-6-[4-(4-methoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is YHFNPRXJPCIOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-28(2)13-14-29-25(31)21-6-4-5-20-23(12-11-22(24(20)21)26(29)32)30-16-18(15-27-30)17-7-9-19(33-3)10-8-17/h4-12,15-16H,13-14H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-6-[4-(4-methoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione?
2-[2-(dimethylamino)ethyl]-6-[4-(4-methoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 440.50 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-6-[4-(4-methoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 73213335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).