1-ethyl-3-[8-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]urea

C19H26BN3O3 — CID 67452254

IUPAC1-ethyl-3-[8-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2c(B3OC(C)(C)C(C)(C)O3)ccc(C)c2cn1
InChIInChI=1S/C19H26BN3O3/c1-7-21-17(24)23-16-10-13-14(11-22-16)12(2)8-9-15(13)20-25-18(3,4)19(5,6)26-20/h8-11H,7H2,1-6H3,(H2,21,22,23,24)
InChIKeyPNIOUXOQPXSWKC-UHFFFAOYSA-N
MW355.25 g/mol
LogP2.98
Rot. Bonds3

About 1-ethyl-3-[8-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]urea

1-ethyl-3-[8-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]urea (PubChem CID 67452254) has the molecular formula C19H26BN3O3 and a molecular weight of 355.25 g/mol. Its IUPAC name is 1-ethyl-3-[8-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[8-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]urea
PubChem CID67452254
Molecular FormulaC19H26BN3O3
Molecular Weight355.25 g/mol
Exact Mass355.21
IUPAC Name1-ethyl-3-[8-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2c(B3OC(C)(C)C(C)(C)O3)ccc(C)c2cn1
InChIInChI=1S/C19H26BN3O3/c1-7-21-17(24)23-16-10-13-14(11-22-16)12(2)8-9-15(13)20-25-18(3,4)19(5,6)26-20/h8-11H,7H2,1-6H3,(H2,21,22,23,24)
InChIKeyPNIOUXOQPXSWKC-UHFFFAOYSA-N
XLogP2.98
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[8-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[8-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]urea (CID 67452254) is 1-ethyl-3-[8-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[8-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[8-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]urea is CCNC(=O)Nc1cc2c(B3OC(C)(C)C(C)(C)O3)ccc(C)c2cn1.
What is the InChIKey of 1-ethyl-3-[8-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]urea?
The InChIKey is PNIOUXOQPXSWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BN3O3/c1-7-21-17(24)23-16-10-13-14(11-22-16)12(2)8-9-15(13)20-25-18(3,4)19(5,6)26-20/h8-11H,7H2,1-6H3,(H2,21,22,23,24).
What are the key properties of 1-ethyl-3-[8-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]urea?
1-ethyl-3-[8-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]urea has a molecular weight of 355.25 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[8-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]urea is sourced from PubChem (CID 67452254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).