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

C19H25BN2O3 — CID 147347753

IUPAC4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine
SMILESCC1(C)OB(c2cccc3cc(N4CCOCC4)ncc23)OC1(C)C
InChIInChI=1S/C19H25BN2O3/c1-18(2)19(3,4)25-20(24-18)16-7-5-6-14-12-17(21-13-15(14)16)22-8-10-23-11-9-22/h5-7,12-13H,8-11H2,1-4H3
InChIKeyDETWBTCEXPSXQN-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.37
Rot. Bonds2

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

4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine (PubChem CID 147347753) has the molecular formula C19H25BN2O3 and a molecular weight of 340.23 g/mol. Its IUPAC name is 4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine.

Molecular Properties

Compound Name4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine
PubChem CID147347753
Molecular FormulaC19H25BN2O3
Molecular Weight340.23 g/mol
Exact Mass340.20
IUPAC Name4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine
SMILESCC1(C)OB(c2cccc3cc(N4CCOCC4)ncc23)OC1(C)C
InChIInChI=1S/C19H25BN2O3/c1-18(2)19(3,4)25-20(24-18)16-7-5-6-14-12-17(21-13-15(14)16)22-8-10-23-11-9-22/h5-7,12-13H,8-11H2,1-4H3
InChIKeyDETWBTCEXPSXQN-UHFFFAOYSA-N
XLogP2.37
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-yl]morpholine
CID 156726497
N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 67061351
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-ol
CID 157328248
ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate
CID 131699596
4-(1-methylpyrido[3,4-d]pyridazin-7-yl)morpholine
CID 175916253
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
4-(1-bromoisoquinolin-3-yl)morpholine
CID 59264518
1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one
CID 76845132
4-[8-(3-cyclopropyl-2-methyl-5,6-dihydro-3H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]morpholine
CID 175560290
4-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine
CID 126842355
5,7-dimethyl-1-(3-morpholin-4-ylisoquinolin-8-yl)-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
CID 139558316
N-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide
CID 171396841

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine?
The IUPAC name of 4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine (CID 147347753) is 4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine.
What is the SMILES notation for 4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine?
The canonical SMILES for 4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine is CC1(C)OB(c2cccc3cc(N4CCOCC4)ncc23)OC1(C)C.
What is the InChIKey of 4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine?
The InChIKey is DETWBTCEXPSXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O3/c1-18(2)19(3,4)25-20(24-18)16-7-5-6-14-12-17(21-13-15(14)16)22-8-10-23-11-9-22/h5-7,12-13H,8-11H2,1-4H3.
What are the key properties of 4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine?
4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine has a molecular weight of 340.23 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine is sourced from PubChem (CID 147347753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).