5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one

C27H28N4O — CID 27036334

IUPAC5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one
SMILESCc1nn(-c2ccccc2)c2nc(-c3ccc(N(C)C)cc3)c3c(c12)CC(C)(C)CC3=O
InChIInChI=1S/C27H28N4O/c1-17-23-21-15-27(2,3)16-22(32)24(21)25(18-11-13-19(14-12-18)30(4)5)28-26(23)31(29-17)20-9-7-6-8-10-20/h6-14H,15-16H2,1-5H3
InChIKeyUXTQNFZIGUREAP-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.62
Rot. Bonds3

About 5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one

5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one (PubChem CID 27036334) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one
PubChem CID27036334
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one
SMILESCc1nn(-c2ccccc2)c2nc(-c3ccc(N(C)C)cc3)c3c(c12)CC(C)(C)CC3=O
InChIInChI=1S/C27H28N4O/c1-17-23-21-15-27(2,3)16-22(32)24(21)25(18-11-13-19(14-12-18)30(4)5)28-26(23)31(29-17)20-9-7-6-8-10-20/h6-14H,15-16H2,1-5H3
InChIKeyUXTQNFZIGUREAP-UHFFFAOYSA-N
XLogP5.62
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one?
The IUPAC name of 5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one (CID 27036334) is 5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one is Cc1nn(-c2ccccc2)c2nc(-c3ccc(N(C)C)cc3)c3c(c12)CC(C)(C)CC3=O.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one?
The InChIKey is UXTQNFZIGUREAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-17-23-21-15-27(2,3)16-22(32)24(21)25(18-11-13-19(14-12-18)30(4)5)28-26(23)31(29-17)20-9-7-6-8-10-20/h6-14H,15-16H2,1-5H3.
What are the key properties of 5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one?
5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one has a molecular weight of 424.55 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one is sourced from PubChem (CID 27036334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).