tert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate

C28H34N4O3 — CID 135209334

IUPACtert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate
SMILESCc1cccc(Cn2cnc(NC(=O)c3ccc4c(c3)C(C)(C)CN(C(=O)OC(C)(C)C)C4)c2)c1
InChIInChI=1S/C28H34N4O3/c1-19-8-7-9-20(12-19)14-31-16-24(29-18-31)30-25(33)21-10-11-22-15-32(26(34)35-27(2,3)4)17-28(5,6)23(22)13-21/h7-13,16,18H,14-15,17H2,1-6H3,(H,30,33)
InChIKeyDUKCLSGLEHJGQT-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.52
Rot. Bonds4

About tert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate

tert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 135209334) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is tert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID135209334
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Nametert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate
SMILESCc1cccc(Cn2cnc(NC(=O)c3ccc4c(c3)C(C)(C)CN(C(=O)OC(C)(C)C)C4)c2)c1
InChIInChI=1S/C28H34N4O3/c1-19-8-7-9-20(12-19)14-31-16-24(29-18-31)30-25(33)21-10-11-22-15-32(26(34)35-27(2,3)4)17-28(5,6)23(22)13-21/h7-13,16,18H,14-15,17H2,1-6H3,(H,30,33)
InChIKeyDUKCLSGLEHJGQT-UHFFFAOYSA-N
XLogP5.52
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate with MolForge

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Related Compounds

2-methyl-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 135209368
4,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-2,3-dihydro-1H-isoquinoline-6-carboxamide
CID 135211826
6-(aminomethyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129224371
6-(1,2-dihydroxyethyl)-5-fluoro-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129224342
6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 134518248
2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 134518215
(E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide
CID 159880450
N-[1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 135209383
3,4-dimethoxy-N-[1-[(3-phenoxyphenyl)methyl]imidazol-4-yl]benzamide
CID 130384416
6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129224311
N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
CID 135209359
N-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-4-methylsulfonylbenzamide
CID 130384064

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate (CID 135209334) is tert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate is Cc1cccc(Cn2cnc(NC(=O)c3ccc4c(c3)C(C)(C)CN(C(=O)OC(C)(C)C)C4)c2)c1.
What is the InChIKey of tert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is DUKCLSGLEHJGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-19-8-7-9-20(12-19)14-31-16-24(29-18-31)30-25(33)21-10-11-22-15-32(26(34)35-27(2,3)4)17-28(5,6)23(22)13-21/h7-13,16,18H,14-15,17H2,1-6H3,(H,30,33).
What are the key properties of tert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate?
tert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 474.61 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 135209334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).