methyl 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoate

C29H28N4O4 — CID 18738713

IUPACmethyl 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)N(CCCn3ccnc3)C(=O)C2(C)c2cccc3ccccc23)cc1
InChIInChI=1S/C29H28N4O4/c1-29(25-10-5-8-22-7-3-4-9-24(22)25)27(35)32(17-6-16-31-18-15-30-20-31)28(36)33(29)19-21-11-13-23(14-12-21)26(34)37-2/h3-5,7-15,18,20H,6,16-17,19H2,1-2H3
InChIKeyHYFFKZSKYDVCRJ-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.59
Rot. Bonds8

About methyl 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoate

methyl 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoate (PubChem CID 18738713) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is methyl 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoate
PubChem CID18738713
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Namemethyl 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)N(CCCn3ccnc3)C(=O)C2(C)c2cccc3ccccc23)cc1
InChIInChI=1S/C29H28N4O4/c1-29(25-10-5-8-22-7-3-4-9-24(22)25)27(35)32(17-6-16-31-18-15-30-20-31)28(36)33(29)19-21-11-13-23(14-12-21)26(34)37-2/h3-5,7-15,18,20H,6,16-17,19H2,1-2H3
InChIKeyHYFFKZSKYDVCRJ-UHFFFAOYSA-N
XLogP4.59
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoate (CID 18738713) is methyl 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)N(CCCn3ccnc3)C(=O)C2(C)c2cccc3ccccc23)cc1.
What is the InChIKey of methyl 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoate?
The InChIKey is HYFFKZSKYDVCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-29(25-10-5-8-22-7-3-4-9-24(22)25)27(35)32(17-6-16-31-18-15-30-20-31)28(36)33(29)19-21-11-13-23(14-12-21)26(34)37-2/h3-5,7-15,18,20H,6,16-17,19H2,1-2H3.
What are the key properties of methyl 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoate?
methyl 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoate has a molecular weight of 496.57 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 18738713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).