4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylic acid

C24H28N4O6 — CID 154998301

IUPAC4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylic acid
SMILESC=CCOCC(NC(=O)OC(C)(C)C)c1nc(-c2cc3ccccc3nc2OC)cn1C(=O)O
InChIInChI=1S/C24H28N4O6/c1-6-11-33-14-19(27-22(29)34-24(2,3)4)20-25-18(13-28(20)23(30)31)16-12-15-9-7-8-10-17(15)26-21(16)32-5/h6-10,12-13,19H,1,11,14H2,2-5H3,(H,27,29)(H,30,31)
InChIKeyPUBSOESNOLFERL-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.40
Rot. Bonds8

About 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylic acid

4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylic acid (PubChem CID 154998301) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylic acid
PubChem CID154998301
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Name4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylic acid
SMILESC=CCOCC(NC(=O)OC(C)(C)C)c1nc(-c2cc3ccccc3nc2OC)cn1C(=O)O
InChIInChI=1S/C24H28N4O6/c1-6-11-33-14-19(27-22(29)34-24(2,3)4)20-25-18(13-28(20)23(30)31)16-12-15-9-7-8-10-17(15)26-21(16)32-5/h6-10,12-13,19H,1,11,14H2,2-5H3,(H,27,29)(H,30,31)
InChIKeyPUBSOESNOLFERL-UHFFFAOYSA-N
XLogP4.40
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylate
CID 154998321
tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-4-oxohex-2-enoxy]ethyl]imidazole-1-carboxylate
CID 154998101
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid
CID 59681968
3-(2-methoxy-7-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881606
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl 4-(2-fluorophenyl)-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,2-oxazol-3-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate
CID 146317302
tert-butyl N-[(2R)-2-[3-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enoxyethyl]quinoxalin-2-yl]-2-prop-2-enoxyethyl]carbamate
CID 101205635
tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate
CID 101201428
tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate
CID 77183760
tert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate
CID 166457915
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate
CID 86622322

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylic acid?
The IUPAC name of 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylic acid (CID 154998301) is 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylic acid.
What is the SMILES notation for 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylic acid?
The canonical SMILES for 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylic acid is C=CCOCC(NC(=O)OC(C)(C)C)c1nc(-c2cc3ccccc3nc2OC)cn1C(=O)O.
What is the InChIKey of 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylic acid?
The InChIKey is PUBSOESNOLFERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-6-11-33-14-19(27-22(29)34-24(2,3)4)20-25-18(13-28(20)23(30)31)16-12-15-9-7-8-10-17(15)26-21(16)32-5/h6-10,12-13,19H,1,11,14H2,2-5H3,(H,27,29)(H,30,31).
What are the key properties of 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylic acid?
4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylic acid has a molecular weight of 468.51 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylic acid is sourced from PubChem (CID 154998301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).