(7Z)-7-(dimethylaminomethylidene)-2-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-3H-pyrazolo[3,4-c]isoquinoline-1,6-dione

C28H28N4O5 — CID 17147988

IUPAC(7Z)-7-(dimethylaminomethylidene)-2-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-3H-pyrazolo[3,4-c]isoquinoline-1,6-dione
SMILESCOc1cc(C2Cc3c(cnc4[nH]n(-c5ccccc5)c(=O)c34)C(=O)/C2=C\N(C)C)cc(OC)c1OC
InChIInChI=1S/C28H28N4O5/c1-31(2)15-21-18(16-11-22(35-3)26(37-5)23(12-16)36-4)13-19-20(25(21)33)14-29-27-24(19)28(34)32(30-27)17-9-7-6-8-10-17/h6-12,14-15,18H,13H2,1-5H3,(H,29,30)/b21-15-
InChIKeyNSLAIRMLGRGPFE-QNGOZBTKSA-N
MW500.56 g/mol
LogP3.71
Rot. Bonds6

About (7Z)-7-(dimethylaminomethylidene)-2-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-3H-pyrazolo[3,4-c]isoquinoline-1,6-dione

(7Z)-7-(dimethylaminomethylidene)-2-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-3H-pyrazolo[3,4-c]isoquinoline-1,6-dione (PubChem CID 17147988) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is (7Z)-7-(dimethylaminomethylidene)-2-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-3H-pyrazolo[3,4-c]isoquinoline-1,6-dione.

Molecular Properties

Compound Name(7Z)-7-(dimethylaminomethylidene)-2-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-3H-pyrazolo[3,4-c]isoquinoline-1,6-dione
PubChem CID17147988
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Name(7Z)-7-(dimethylaminomethylidene)-2-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-3H-pyrazolo[3,4-c]isoquinoline-1,6-dione
SMILESCOc1cc(C2Cc3c(cnc4[nH]n(-c5ccccc5)c(=O)c34)C(=O)/C2=C\N(C)C)cc(OC)c1OC
InChIInChI=1S/C28H28N4O5/c1-31(2)15-21-18(16-11-22(35-3)26(37-5)23(12-16)36-4)13-19-20(25(21)33)14-29-27-24(19)28(34)32(30-27)17-9-7-6-8-10-17/h6-12,14-15,18H,13H2,1-5H3,(H,29,30)/b21-15-
InChIKeyNSLAIRMLGRGPFE-QNGOZBTKSA-N
XLogP3.71
TPSA98.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7Z)-7-(dimethylaminomethylidene)-2-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-3H-pyrazolo[3,4-c]isoquinoline-1,6-dione?
The IUPAC name of (7Z)-7-(dimethylaminomethylidene)-2-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-3H-pyrazolo[3,4-c]isoquinoline-1,6-dione (CID 17147988) is (7Z)-7-(dimethylaminomethylidene)-2-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-3H-pyrazolo[3,4-c]isoquinoline-1,6-dione.
What is the SMILES notation for (7Z)-7-(dimethylaminomethylidene)-2-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-3H-pyrazolo[3,4-c]isoquinoline-1,6-dione?
The canonical SMILES for (7Z)-7-(dimethylaminomethylidene)-2-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-3H-pyrazolo[3,4-c]isoquinoline-1,6-dione is COc1cc(C2Cc3c(cnc4[nH]n(-c5ccccc5)c(=O)c34)C(=O)/C2=C\N(C)C)cc(OC)c1OC.
What is the InChIKey of (7Z)-7-(dimethylaminomethylidene)-2-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-3H-pyrazolo[3,4-c]isoquinoline-1,6-dione?
The InChIKey is NSLAIRMLGRGPFE-QNGOZBTKSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-31(2)15-21-18(16-11-22(35-3)26(37-5)23(12-16)36-4)13-19-20(25(21)33)14-29-27-24(19)28(34)32(30-27)17-9-7-6-8-10-17/h6-12,14-15,18H,13H2,1-5H3,(H,29,30)/b21-15-.
What are the key properties of (7Z)-7-(dimethylaminomethylidene)-2-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-3H-pyrazolo[3,4-c]isoquinoline-1,6-dione?
(7Z)-7-(dimethylaminomethylidene)-2-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-3H-pyrazolo[3,4-c]isoquinoline-1,6-dione has a molecular weight of 500.56 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-(dimethylaminomethylidene)-2-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-3H-pyrazolo[3,4-c]isoquinoline-1,6-dione is sourced from PubChem (CID 17147988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).