N-(2-hydroxyethyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzamide

C26H29N5O4 — CID 73389511

IUPACN-(2-hydroxyethyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCO)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C26H29N5O4/c1-26(2,34)16-31-15-21(14-29-31)17-4-5-19-13-28-24(12-20(19)10-17)30-22-7-6-18(11-23(22)35-3)25(33)27-8-9-32/h4-7,10-15,32,34H,8-9,16H2,1-3H3,(H,27,33)(H,28,30)
InChIKeyOVOALYOJIFYAQK-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.34
Rot. Bonds9

About N-(2-hydroxyethyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzamide

N-(2-hydroxyethyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzamide (PubChem CID 73389511) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzamide
PubChem CID73389511
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC NameN-(2-hydroxyethyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCO)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C26H29N5O4/c1-26(2,34)16-31-15-21(14-29-31)17-4-5-19-13-28-24(12-20(19)10-17)30-22-7-6-18(11-23(22)35-3)25(33)27-8-9-32/h4-7,10-15,32,34H,8-9,16H2,1-3H3,(H,27,33)(H,28,30)
InChIKeyOVOALYOJIFYAQK-UHFFFAOYSA-N
XLogP3.34
TPSA121.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzamide (CID 73389511) is N-(2-hydroxyethyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzamide is COc1cc(C(=O)NCCO)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzamide?
The InChIKey is OVOALYOJIFYAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-26(2,34)16-31-15-21(14-29-31)17-4-5-19-13-28-24(12-20(19)10-17)30-22-7-6-18(11-23(22)35-3)25(33)27-8-9-32/h4-7,10-15,32,34H,8-9,16H2,1-3H3,(H,27,33)(H,28,30).
What are the key properties of N-(2-hydroxyethyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzamide?
N-(2-hydroxyethyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzamide has a molecular weight of 475.55 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzamide is sourced from PubChem (CID 73389511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).