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'}

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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).