9-[1-[2-(4-acetylpiperazin-1-yl)anilino]ethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one

C28H34N6O2 — CID 169253850

IUPAC9-[1-[2-(4-acetylpiperazin-1-yl)anilino]ethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
SMILESCCn1ncc2c3c(C(C)Nc4ccccc4N4CCN(C(C)=O)CC4)cc(C)cc3c(=O)n(C)c21
InChIInChI=1S/C28H34N6O2/c1-6-34-27-23(17-29-34)26-21(15-18(2)16-22(26)28(36)31(27)5)19(3)30-24-9-7-8-10-25(24)33-13-11-32(12-14-33)20(4)35/h7-10,15-17,19,30H,6,11-14H2,1-5H3
InChIKeyGIGZGSCZUCWLCX-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.06
Rot. Bonds5

About 9-[1-[2-(4-acetylpiperazin-1-yl)anilino]ethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one

9-[1-[2-(4-acetylpiperazin-1-yl)anilino]ethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 169253850) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 9-[1-[2-(4-acetylpiperazin-1-yl)anilino]ethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name9-[1-[2-(4-acetylpiperazin-1-yl)anilino]ethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
PubChem CID169253850
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name9-[1-[2-(4-acetylpiperazin-1-yl)anilino]ethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
SMILESCCn1ncc2c3c(C(C)Nc4ccccc4N4CCN(C(C)=O)CC4)cc(C)cc3c(=O)n(C)c21
InChIInChI=1S/C28H34N6O2/c1-6-34-27-23(17-29-34)26-21(15-18(2)16-22(26)28(36)31(27)5)19(3)30-24-9-7-8-10-25(24)33-13-11-32(12-14-33)20(4)35/h7-10,15-17,19,30H,6,11-14H2,1-5H3
InChIKeyGIGZGSCZUCWLCX-UHFFFAOYSA-N
XLogP4.06
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-acetylpiperidin-4-yl)-9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
CID 169253716
9-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
CID 169253802
9-[1-[(6-chloro-2-quinolin-6-yl-3-pyridinyl)amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
CID 169253865
9-[1-[(6-chloro-2-morpholin-4-yl-3-pyridinyl)amino]ethyl]-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one
CID 169253804
9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
CID 169253873
9-(1-bromoethyl)-3,4,7-trimethylpyrazolo[5,4-c]isoquinolin-5-one
CID 169253598
methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 170753675
8-[1-[2-(2-hydroxyacetyl)anilino]ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753581
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one
CID 176707661

Frequently Asked Questions

What is the IUPAC name of 9-[1-[2-(4-acetylpiperazin-1-yl)anilino]ethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
The IUPAC name of 9-[1-[2-(4-acetylpiperazin-1-yl)anilino]ethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (CID 169253850) is 9-[1-[2-(4-acetylpiperazin-1-yl)anilino]ethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.
What is the SMILES notation for 9-[1-[2-(4-acetylpiperazin-1-yl)anilino]ethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
The canonical SMILES for 9-[1-[2-(4-acetylpiperazin-1-yl)anilino]ethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is CCn1ncc2c3c(C(C)Nc4ccccc4N4CCN(C(C)=O)CC4)cc(C)cc3c(=O)n(C)c21.
What is the InChIKey of 9-[1-[2-(4-acetylpiperazin-1-yl)anilino]ethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
The InChIKey is GIGZGSCZUCWLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-6-34-27-23(17-29-34)26-21(15-18(2)16-22(26)28(36)31(27)5)19(3)30-24-9-7-8-10-25(24)33-13-11-32(12-14-33)20(4)35/h7-10,15-17,19,30H,6,11-14H2,1-5H3.
What are the key properties of 9-[1-[2-(4-acetylpiperazin-1-yl)anilino]ethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
9-[1-[2-(4-acetylpiperazin-1-yl)anilino]ethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 486.62 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[2-(4-acetylpiperazin-1-yl)anilino]ethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 169253850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).