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

C27H31N5O4 — CID 73389429

IUPAC4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(Nc2cc3cc(-c4cnn(CC(C)(C)O)c4)ccc3cn2)c(OC)c1
InChIInChI=1S/C27H31N5O4/c1-27(2,34)17-32-16-22(15-30-32)18-5-6-20-14-29-25(13-21(20)11-18)31-23-8-7-19(12-24(23)36-4)26(33)28-9-10-35-3/h5-8,11-16,34H,9-10,17H2,1-4H3,(H,28,33)(H,29,31)
InChIKeyXRJAIBLGIJGYBP-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.00
Rot. Bonds10

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

4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide (PubChem CID 73389429) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide
PubChem CID73389429
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(Nc2cc3cc(-c4cnn(CC(C)(C)O)c4)ccc3cn2)c(OC)c1
InChIInChI=1S/C27H31N5O4/c1-27(2,34)17-32-16-22(15-30-32)18-5-6-20-14-29-25(13-21(20)11-18)31-23-8-7-19(12-24(23)36-4)26(33)28-9-10-35-3/h5-8,11-16,34H,9-10,17H2,1-4H3,(H,28,33)(H,29,31)
InChIKeyXRJAIBLGIJGYBP-UHFFFAOYSA-N
XLogP4.00
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-(2-methoxyethyl)benzamide?
The IUPAC name of 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide (CID 73389429) is 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(Nc2cc3cc(-c4cnn(CC(C)(C)O)c4)ccc3cn2)c(OC)c1.
What is the InChIKey of 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide?
The InChIKey is XRJAIBLGIJGYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-27(2,34)17-32-16-22(15-30-32)18-5-6-20-14-29-25(13-21(20)11-18)31-23-8-7-19(12-24(23)36-4)26(33)28-9-10-35-3/h5-8,11-16,34H,9-10,17H2,1-4H3,(H,28,33)(H,29,31).
What are the key properties of 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide?
4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide has a molecular weight of 489.58 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-methoxyethyl)benzamide is sourced from PubChem (CID 73389429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).