3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate

C35H47N5O5 — CID 71062179

IUPAC3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate
SMILESCCCCN(CCCC)C(=O)c1cn(CCN2CCN(C)CC2)c(-c2ccc(C(=O)OC)cc2C(=O)OCc2ccccc2)n1
InChIInChI=1S/C35H47N5O5/c1-5-7-16-39(17-8-6-2)33(41)31-25-40(23-22-38-20-18-37(3)19-21-38)32(36-31)29-15-14-28(34(42)44-4)24-30(29)35(43)45-26-27-12-10-9-11-13-27/h9-15,24-25H,5-8,16-23,26H2,1-4H3
InChIKeyMYBQWTSWZNGENK-UHFFFAOYSA-N
MW617.79 g/mol
LogP4.98
Rot. Bonds15

About 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate

3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate (PubChem CID 71062179) has the molecular formula C35H47N5O5 and a molecular weight of 617.79 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate
PubChem CID71062179
Molecular FormulaC35H47N5O5
Molecular Weight617.79 g/mol
Exact Mass617.36
IUPAC Name3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate
SMILESCCCCN(CCCC)C(=O)c1cn(CCN2CCN(C)CC2)c(-c2ccc(C(=O)OC)cc2C(=O)OCc2ccccc2)n1
InChIInChI=1S/C35H47N5O5/c1-5-7-16-39(17-8-6-2)33(41)31-25-40(23-22-38-20-18-37(3)19-21-38)32(36-31)29-15-14-28(34(42)44-4)24-30(29)35(43)45-26-27-12-10-9-11-13-27/h9-15,24-25H,5-8,16-23,26H2,1-4H3
InChIKeyMYBQWTSWZNGENK-UHFFFAOYSA-N
XLogP4.98
TPSA97.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.79
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate
CID 154332623
methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 71060819
methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate
CID 78005478
N,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide
CID 78005508
methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate
CID 170862443
N,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 78005451
benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate
CID 70962858
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
N,N-dibutyl-1-(2-hydroxyethyl)-2-[2-[3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 71062330
methyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 71062187
methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]methyl]benzoate
CID 171345993
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate (CID 71062179) is 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate is CCCCN(CCCC)C(=O)c1cn(CCN2CCN(C)CC2)c(-c2ccc(C(=O)OC)cc2C(=O)OCc2ccccc2)n1.
What is the InChIKey of 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate?
The InChIKey is MYBQWTSWZNGENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O5/c1-5-7-16-39(17-8-6-2)33(41)31-25-40(23-22-38-20-18-37(3)19-21-38)32(36-31)29-15-14-28(34(42)44-4)24-30(29)35(43)45-26-27-12-10-9-11-13-27/h9-15,24-25H,5-8,16-23,26H2,1-4H3.
What are the key properties of 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate?
3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 617.79 g/mol, XLogP of 4.98, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 71062179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).