4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N,N-dimethylbenzamide

C26H29N5O3 — CID 73389348

IUPAC4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C26H29N5O3/c1-26(2,33)16-31-15-21(14-28-31)17-6-7-19-13-27-24(12-20(19)10-17)29-22-9-8-18(11-23(22)34-5)25(32)30(3)4/h6-15,33H,16H2,1-5H3,(H,27,29)
InChIKeyWFXYXLAUKHZGKK-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.32
Rot. Bonds7

About 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N,N-dimethylbenzamide

4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N,N-dimethylbenzamide (PubChem CID 73389348) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N,N-dimethylbenzamide
PubChem CID73389348
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C26H29N5O3/c1-26(2,33)16-31-15-21(14-28-31)17-6-7-19-13-27-24(12-20(19)10-17)29-22-9-8-18(11-23(22)34-5)25(32)30(3)4/h6-15,33H,16H2,1-5H3,(H,27,29)
InChIKeyWFXYXLAUKHZGKK-UHFFFAOYSA-N
XLogP4.32
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N,N-dimethylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N,N-dimethylbenzamide (CID 73389348) is 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N,N-dimethylbenzamide is COc1cc(C(=O)N(C)C)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1.
What is the InChIKey of 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
The InChIKey is WFXYXLAUKHZGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-26(2,33)16-31-15-21(14-28-31)17-6-7-19-13-27-24(12-20(19)10-17)29-22-9-8-18(11-23(22)34-5)25(32)30(3)4/h6-15,33H,16H2,1-5H3,(H,27,29).
What are the key properties of 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N,N-dimethylbenzamide has a molecular weight of 459.55 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 73389348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).