dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate

C26H33N3O6 — CID 168647017

IUPACdimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)C=CC=C1
InChIInChI=1S/C26H33N3O6/c1-26(2,3)35-25(32)28-15-13-27(14-16-28)18-19-9-8-10-20(17-19)29-12-7-6-11-21(23(30)33-4)22(29)24(31)34-5/h6-12,17H,13-16,18H2,1-5H3
InChIKeyOZMKAAAXRXCNSZ-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.23
Rot. Bonds5

About dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647017) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168647017
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Namedimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)C=CC=C1
InChIInChI=1S/C26H33N3O6/c1-26(2,3)35-25(32)28-15-13-27(14-16-28)18-19-9-8-10-20(17-19)29-12-7-6-11-21(23(30)33-4)22(29)24(31)34-5/h6-12,17H,13-16,18H2,1-5H3
InChIKeyOZMKAAAXRXCNSZ-UHFFFAOYSA-N
XLogP3.23
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate with MolForge

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Related Compounds

tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
dimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate
CID 168648523
dimethyl 1-[3-fluoro-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate
CID 168647721
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
dimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate
CID 168647649
dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate
CID 168646968
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 118367412
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168649080

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate (CID 168647017) is dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is OZMKAAAXRXCNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-26(2,3)35-25(32)28-15-13-27(14-16-28)18-19-9-8-10-20(17-19)29-12-7-6-11-21(23(30)33-4)22(29)24(31)34-5/h6-12,17H,13-16,18H2,1-5H3.
What are the key properties of dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 483.57 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).