methyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate

C25H30N4O5 — CID 163987000

IUPACmethyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C2=CC(c3ccc(NC(=O)OC(C)(C)C)cc3)=CCC2C)cn1C
InChIInChI=1S/C25H30N4O5/c1-15-7-8-17(16-9-11-18(12-10-16)26-24(32)34-25(2,3)4)13-19(15)22(30)28-20-14-29(5)21(27-20)23(31)33-6/h8-15H,7H2,1-6H3,(H,26,32)(H,28,30)
InChIKeyTXFJOBAAUVBARF-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.54
Rot. Bonds5

About methyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate

methyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate (PubChem CID 163987000) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is methyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate
PubChem CID163987000
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Namemethyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C2=CC(c3ccc(NC(=O)OC(C)(C)C)cc3)=CCC2C)cn1C
InChIInChI=1S/C25H30N4O5/c1-15-7-8-17(16-9-11-18(12-10-16)26-24(32)34-25(2,3)4)13-19(15)22(30)28-20-14-29(5)21(27-20)23(31)33-6/h8-15H,7H2,1-6H3,(H,26,32)(H,28,30)
InChIKeyTXFJOBAAUVBARF-UHFFFAOYSA-N
XLogP4.54
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate
CID 10281537
methyl 1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]phenyl]imidazole-2-carboxylate
CID 67253107
6-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carboxylic acid
CID 123455038
(5-methoxycarbonyl-1-methylpyrrol-3-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylate
CID 59799128
prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate
CID 145425051
methyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate
CID 135385431
tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate
CID 58945343
methyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]imidazole-2-carboxylate
CID 169467852
tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate
CID 139573166
tert-butyl N-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]carbamate
CID 178071462
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate (CID 163987000) is methyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate is COC(=O)c1nc(NC(=O)C2=CC(c3ccc(NC(=O)OC(C)(C)C)cc3)=CCC2C)cn1C.
What is the InChIKey of methyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate?
The InChIKey is TXFJOBAAUVBARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-15-7-8-17(16-9-11-18(12-10-16)26-24(32)34-25(2,3)4)13-19(15)22(30)28-20-14-29(5)21(27-20)23(31)33-6/h8-15H,7H2,1-6H3,(H,26,32)(H,28,30).
What are the key properties of methyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate?
methyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate is sourced from PubChem (CID 163987000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).