methyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate

C30H36N4O4 — CID 71062187

IUPACmethyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
SMILESCCCCN(CCCC)C(=O)c1cnc(-c2ccc(C(=O)OC)cc2C(=O)N2CCc3ccccc3C2)[nH]1
InChIInChI=1S/C30H36N4O4/c1-4-6-15-33(16-7-5-2)29(36)26-19-31-27(32-26)24-13-12-22(30(37)38-3)18-25(24)28(35)34-17-14-21-10-8-9-11-23(21)20-34/h8-13,18-19H,4-7,14-17,20H2,1-3H3,(H,31,32)
InChIKeyWGLCQMJNZGKCFO-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.10
Rot. Bonds10

About methyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate

methyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate (PubChem CID 71062187) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is methyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
PubChem CID71062187
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Namemethyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
SMILESCCCCN(CCCC)C(=O)c1cnc(-c2ccc(C(=O)OC)cc2C(=O)N2CCc3ccccc3C2)[nH]1
InChIInChI=1S/C30H36N4O4/c1-4-6-15-33(16-7-5-2)29(36)26-19-31-27(32-26)24-13-12-22(30(37)38-3)18-25(24)28(35)34-17-14-21-10-8-9-11-23(21)20-34/h8-13,18-19H,4-7,14-17,20H2,1-3H3,(H,31,32)
InChIKeyWGLCQMJNZGKCFO-UHFFFAOYSA-N
XLogP5.10
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate with MolForge

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Related Compounds

methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 71060819
bicyclo[3.1.1]hepta-1(6),2,4-triene;2-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-5-methoxycarbonylbenzoic acid
CID 118158353
N,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 71086378
methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 68508040
butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 118183354
methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate
CID 78005478
N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 71062286
1-[4-[(5-bromo-2,3-dihydro-1H-indol-6-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
CID 123853047
N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 71062149
N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989143
1-[4-[(7-bromo-2,3-dihydro-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
CID 123770793
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide
CID 109055330

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate?
The IUPAC name of methyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate (CID 71062187) is methyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate.
What is the SMILES notation for methyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate?
The canonical SMILES for methyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate is CCCCN(CCCC)C(=O)c1cnc(-c2ccc(C(=O)OC)cc2C(=O)N2CCc3ccccc3C2)[nH]1.
What is the InChIKey of methyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate?
The InChIKey is WGLCQMJNZGKCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-4-6-15-33(16-7-5-2)29(36)26-19-31-27(32-26)24-13-12-22(30(37)38-3)18-25(24)28(35)34-17-14-21-10-8-9-11-23(21)20-34/h8-13,18-19H,4-7,14-17,20H2,1-3H3,(H,31,32).
What are the key properties of methyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate?
methyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate has a molecular weight of 516.64 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate is sourced from PubChem (CID 71062187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).