[4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate

C30H32F3N5O4 — CID 68952388

IUPAC[4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
SMILESCON1CCC(c2cc3c(-c4ccc(OC(=O)C(F)(F)F)cc4)nc4[nH]ncc4c3cc2C2CCN(OC)CC2)CC1
InChIInChI=1S/C30H32F3N5O4/c1-40-37-11-7-18(8-12-37)22-15-24-25(16-23(22)19-9-13-38(41-2)14-10-19)27(35-28-26(24)17-34-36-28)20-3-5-21(6-4-20)42-29(39)30(31,32)33/h3-6,15-19H,7-14H2,1-2H3,(H,34,35,36)
InChIKeyPREQHHRZVXDYIU-UHFFFAOYSA-N
MW583.61 g/mol
LogP5.73
Rot. Bonds6

About [4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate

[4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 68952388) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is [4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
PubChem CID68952388
Molecular FormulaC30H32F3N5O4
Molecular Weight583.61 g/mol
Exact Mass583.24
IUPAC Name[4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
SMILESCON1CCC(c2cc3c(-c4ccc(OC(=O)C(F)(F)F)cc4)nc4[nH]ncc4c3cc2C2CCN(OC)CC2)CC1
InChIInChI=1S/C30H32F3N5O4/c1-40-37-11-7-18(8-12-37)22-15-24-25(16-23(22)19-9-13-38(41-2)14-10-19)27(35-28-26(24)17-34-36-28)20-3-5-21(6-4-20)42-29(39)30(31,32)33/h3-6,15-19H,7-14H2,1-2H3,(H,34,35,36)
InChIKeyPREQHHRZVXDYIU-UHFFFAOYSA-N
XLogP5.73
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
CID 68953184
[4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate
CID 68955433
[4-[6,8-bis[methoxy(phenyl)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
CID 68951115
[4-[7-methoxy-1-methyl-8-(piperidin-4-ylmethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
CID 66889560
tert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate
CID 68953467
[6-(4-hydroxyphenyl)-1H-pyrazolo[5,4-b]pyridin-4-yl] N-(1-methylpiperidin-4-yl)carbamate
CID 137066588
[4-(6-carbamoyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl] acetate
CID 59805746
[3-(1-methylpiperidin-4-yl)-1-(pyridin-2-ylmethyl)indol-5-yl] 2,2,2-trifluoroacetate
CID 91601953
[4-(2-methoxyphenyl)piperidin-1-yl] 2,2,2-trifluoroacetate
CID 170306056
[6-(4-hydroxyphenyl)-1H-pyrazolo[5,4-b]pyridin-4-yl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate
CID 137066598
N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
CID 177313599
[6-(4-hydroxyphenyl)-1H-pyrazolo[5,4-b]pyridin-4-yl] N-methyl-N-piperidin-4-ylcarbamate
CID 137066584

Frequently Asked Questions

What is the IUPAC name of [4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate (CID 68952388) is [4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate is CON1CCC(c2cc3c(-c4ccc(OC(=O)C(F)(F)F)cc4)nc4[nH]ncc4c3cc2C2CCN(OC)CC2)CC1.
What is the InChIKey of [4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is PREQHHRZVXDYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O4/c1-40-37-11-7-18(8-12-37)22-15-24-25(16-23(22)19-9-13-38(41-2)14-10-19)27(35-28-26(24)17-34-36-28)20-3-5-21(6-4-20)42-29(39)30(31,32)33/h3-6,15-19H,7-14H2,1-2H3,(H,34,35,36).
What are the key properties of [4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate?
[4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 583.61 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68952388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).