methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate

C18H25N5O4 — CID 167501085

IUPACmethyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c2c1nnn2C
InChIInChI=1S/C18H25N5O4/c1-18(2,3)27-17(25)23-10-8-22(9-11-23)13-7-6-12(16(24)26-5)14-15(13)21(4)20-19-14/h6-7H,8-11H2,1-5H3
InChIKeyYBAQAHBAKRDBOZ-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.81
Rot. Bonds2

About methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate

methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate (PubChem CID 167501085) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate
PubChem CID167501085
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Namemethyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c2c1nnn2C
InChIInChI=1S/C18H25N5O4/c1-18(2,3)27-17(25)23-10-8-22(9-11-23)13-7-6-12(16(24)26-5)14-15(13)21(4)20-19-14/h6-7H,8-11H2,1-5H3
InChIKeyYBAQAHBAKRDBOZ-UHFFFAOYSA-N
XLogP1.81
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate with MolForge

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Related Compounds

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CID 167501698
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tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 177246070
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
3-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cinnoline-8-carboxylic acid
CID 167500348
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
CID 171508754
tert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 165495551
tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate
CID 142156540
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate
CID 58228256

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate?
The IUPAC name of methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate (CID 167501085) is methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate.
What is the SMILES notation for methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate?
The canonical SMILES for methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate is COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c2c1nnn2C.
What is the InChIKey of methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate?
The InChIKey is YBAQAHBAKRDBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-18(2,3)27-17(25)23-10-8-22(9-11-23)13-7-6-12(16(24)26-5)14-15(13)21(4)20-19-14/h6-7H,8-11H2,1-5H3.
What are the key properties of methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate?
methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate is sourced from PubChem (CID 167501085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).