methyl 1-amino-8-bromo-4-phenylmethoxyisoquinoline-3-carboxylate;2-methylprop-1-ene

C22H23BrN2O3 — CID 177154227

IUPACmethyl 1-amino-8-bromo-4-phenylmethoxyisoquinoline-3-carboxylate;2-methylprop-1-ene
SMILESC=C(C)C.COC(=O)c1nc(N)c2c(Br)cccc2c1OCc1ccccc1
InChIInChI=1S/C18H15BrN2O3.C4H8/c1-23-18(22)15-16(24-10-11-6-3-2-4-7-11)12-8-5-9-13(19)14(12)17(20)21-15;1-4(2)3/h2-9H,10H2,1H3,(H2,20,21);1H2,2-3H3
InChIKeyNPSAAVBJMOUZCX-UHFFFAOYSA-N
MW443.34 g/mol
LogP5.53
Rot. Bonds4

About methyl 1-amino-8-bromo-4-phenylmethoxyisoquinoline-3-carboxylate;2-methylprop-1-ene

methyl 1-amino-8-bromo-4-phenylmethoxyisoquinoline-3-carboxylate;2-methylprop-1-ene (PubChem CID 177154227) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is methyl 1-amino-8-bromo-4-phenylmethoxyisoquinoline-3-carboxylate;2-methylprop-1-ene.

Molecular Properties

Compound Namemethyl 1-amino-8-bromo-4-phenylmethoxyisoquinoline-3-carboxylate;2-methylprop-1-ene
PubChem CID177154227
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Namemethyl 1-amino-8-bromo-4-phenylmethoxyisoquinoline-3-carboxylate;2-methylprop-1-ene
SMILESC=C(C)C.COC(=O)c1nc(N)c2c(Br)cccc2c1OCc1ccccc1
InChIInChI=1S/C18H15BrN2O3.C4H8/c1-23-18(22)15-16(24-10-11-6-3-2-4-7-11)12-8-5-9-13(19)14(12)17(20)21-15;1-4(2)3/h2-9H,10H2,1H3,(H2,20,21);1H2,2-3H3
InChIKeyNPSAAVBJMOUZCX-UHFFFAOYSA-N
XLogP5.53
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.34
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 91008132
methyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate
CID 177153579
methyl 4-phenylmethoxy-2,6-naphthyridine-3-carboxylate
CID 176830175
phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 88567035
methyl 3-amino-6-(4-phenylmethoxyphenyl)pyrazine-2-carboxylate
CID 170459078
methyl 6-methyl-3-phenylmethoxypyridine-2-carboxylate
CID 145241727
methyl 2-cyclopropyl-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137027779
dimethyl 3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-5,7-dicarboxylate
CID 59696253
methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate
CID 13255232
ethane;methyl 7-phenylmethoxyfuro[3,2-c]pyridine-6-carboxylate
CID 177153407
methyl 2-(2-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate
CID 61414281
methyl 3-amino-6-naphthalen-1-ylpyrazine-2-carboxylate
CID 68651564

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-8-bromo-4-phenylmethoxyisoquinoline-3-carboxylate;2-methylprop-1-ene?
The IUPAC name of methyl 1-amino-8-bromo-4-phenylmethoxyisoquinoline-3-carboxylate;2-methylprop-1-ene (CID 177154227) is methyl 1-amino-8-bromo-4-phenylmethoxyisoquinoline-3-carboxylate;2-methylprop-1-ene.
What is the SMILES notation for methyl 1-amino-8-bromo-4-phenylmethoxyisoquinoline-3-carboxylate;2-methylprop-1-ene?
The canonical SMILES for methyl 1-amino-8-bromo-4-phenylmethoxyisoquinoline-3-carboxylate;2-methylprop-1-ene is C=C(C)C.COC(=O)c1nc(N)c2c(Br)cccc2c1OCc1ccccc1.
What is the InChIKey of methyl 1-amino-8-bromo-4-phenylmethoxyisoquinoline-3-carboxylate;2-methylprop-1-ene?
The InChIKey is NPSAAVBJMOUZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3.C4H8/c1-23-18(22)15-16(24-10-11-6-3-2-4-7-11)12-8-5-9-13(19)14(12)17(20)21-15;1-4(2)3/h2-9H,10H2,1H3,(H2,20,21);1H2,2-3H3.
What are the key properties of methyl 1-amino-8-bromo-4-phenylmethoxyisoquinoline-3-carboxylate;2-methylprop-1-ene?
methyl 1-amino-8-bromo-4-phenylmethoxyisoquinoline-3-carboxylate;2-methylprop-1-ene has a molecular weight of 443.34 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-8-bromo-4-phenylmethoxyisoquinoline-3-carboxylate;2-methylprop-1-ene is sourced from PubChem (CID 177154227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).