tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylate

C28H36N4O6 — CID 154998321

IUPACtert-butyl 4-(2-methoxyquinolin-3-yl)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)c1nc(-c2cc3ccccc3nc2OC)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C28H36N4O6/c1-9-14-36-17-22(31-25(33)37-27(2,3)4)23-29-21(16-32(23)26(34)38-28(5,6)7)19-15-18-12-10-11-13-20(18)30-24(19)35-8/h9-13,15-16,22H,1,14,17H2,2-8H3,(H,31,33)/t22-/m0/s1
InChIKeyNIIFXKVTFWQEJG-QFIPXVFZSA-N
MW524.62 g/mol
LogP5.66
Rot. Bonds8

About tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylate

tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylate (PubChem CID 154998321) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methoxyquinolin-3-yl)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylate
PubChem CID154998321
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Nametert-butyl 4-(2-methoxyquinolin-3-yl)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)c1nc(-c2cc3ccccc3nc2OC)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C28H36N4O6/c1-9-14-36-17-22(31-25(33)37-27(2,3)4)23-29-21(16-32(23)26(34)38-28(5,6)7)19-15-18-12-10-11-13-20(18)30-24(19)35-8/h9-13,15-16,22H,1,14,17H2,2-8H3,(H,31,33)/t22-/m0/s1
InChIKeyNIIFXKVTFWQEJG-QFIPXVFZSA-N
XLogP5.66
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylic acid
CID 154998301
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
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 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate
CID 146317103
tert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate
CID 166457915
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid
CID 59681968
tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate
CID 77183760
3-(2-methoxy-7-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881606
tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 174538355
tert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate
CID 122480763
tert-butyl N-[2-[3-(4-methoxyphenyl)quinolin-2-yl]ethyl]carbamate
CID 69031799
tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 123374562

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylate (CID 154998321) is tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylate is C=CCOC[C@H](NC(=O)OC(C)(C)C)c1nc(-c2cc3ccccc3nc2OC)cn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylate?
The InChIKey is NIIFXKVTFWQEJG-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-9-14-36-17-22(31-25(33)37-27(2,3)4)23-29-21(16-32(23)26(34)38-28(5,6)7)19-15-18-12-10-11-13-20(18)30-24(19)35-8/h9-13,15-16,22H,1,14,17H2,2-8H3,(H,31,33)/t22-/m0/s1.
What are the key properties of tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylate?
tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylate has a molecular weight of 524.62 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enoxyethyl]imidazole-1-carboxylate is sourced from PubChem (CID 154998321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).