2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide

C21H30BrN3O3 — CID 166746747

IUPAC2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide
SMILESCC(OC(C)(C)C)C(Nc1nccc2cc(Br)ccc12)C(=O)NOC(C)(C)C
InChIInChI=1S/C21H30BrN3O3/c1-13(27-20(2,3)4)17(19(26)25-28-21(5,6)7)24-18-16-9-8-15(22)12-14(16)10-11-23-18/h8-13,17H,1-7H3,(H,23,24)(H,25,26)
InChIKeyMIRNGDCMZKNVRO-UHFFFAOYSA-N
MW452.39 g/mol
LogP4.83
Rot. Bonds6

About 2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide

2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide (PubChem CID 166746747) has the molecular formula C21H30BrN3O3 and a molecular weight of 452.39 g/mol. Its IUPAC name is 2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide.

Molecular Properties

Compound Name2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide
PubChem CID166746747
Molecular FormulaC21H30BrN3O3
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC Name2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide
SMILESCC(OC(C)(C)C)C(Nc1nccc2cc(Br)ccc12)C(=O)NOC(C)(C)C
InChIInChI=1S/C21H30BrN3O3/c1-13(27-20(2,3)4)17(19(26)25-28-21(5,6)7)24-18-16-9-8-15(22)12-14(16)10-11-23-18/h8-13,17H,1-7H3,(H,23,24)(H,25,26)
InChIKeyMIRNGDCMZKNVRO-UHFFFAOYSA-N
XLogP4.83
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide?
The IUPAC name of 2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide (CID 166746747) is 2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide.
What is the SMILES notation for 2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide?
The canonical SMILES for 2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide is CC(OC(C)(C)C)C(Nc1nccc2cc(Br)ccc12)C(=O)NOC(C)(C)C.
What is the InChIKey of 2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide?
The InChIKey is MIRNGDCMZKNVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O3/c1-13(27-20(2,3)4)17(19(26)25-28-21(5,6)7)24-18-16-9-8-15(22)12-14(16)10-11-23-18/h8-13,17H,1-7H3,(H,23,24)(H,25,26).
What are the key properties of 2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide?
2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide has a molecular weight of 452.39 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide is sourced from PubChem (CID 166746747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).