benzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate

C23H28N4O5 — CID 69025263

IUPACbenzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cncc1/C=C/CN1CCN(C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C23H28N4O5/c1-23(2,3)32-22(30)27-17-24-14-19(27)10-7-11-25-12-13-26(15-20(25)28)21(29)31-16-18-8-5-4-6-9-18/h4-10,14,17H,11-13,15-16H2,1-3H3/b10-7+
InChIKeyQNZRRBXVYWSBKZ-JXMROGBWSA-N
MW440.50 g/mol
LogP3.16
Rot. Bonds5

About benzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate

benzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate (PubChem CID 69025263) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is benzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate
PubChem CID69025263
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Namebenzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cncc1/C=C/CN1CCN(C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C23H28N4O5/c1-23(2,3)32-22(30)27-17-24-14-19(27)10-7-11-25-12-13-26(15-20(25)28)21(29)31-16-18-8-5-4-6-9-18/h4-10,14,17H,11-13,15-16H2,1-3H3/b10-7+
InChIKeyQNZRRBXVYWSBKZ-JXMROGBWSA-N
XLogP3.16
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate
CID 71304134
tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
CID 11092042
tert-butyl 2-(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate
CID 171550434
1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate
CID 156708966
4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate
CID 178167001
sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
CID 23682953
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664
benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate
CID 177125116
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 2-(1-phenylmethoxycarbonylazetidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 151124795
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate (CID 69025263) is benzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)n1cncc1/C=C/CN1CCN(C(=O)OCc2ccccc2)CC1=O.
What is the InChIKey of benzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is QNZRRBXVYWSBKZ-JXMROGBWSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-23(2,3)32-22(30)27-17-24-14-19(27)10-7-11-25-12-13-26(15-20(25)28)21(29)31-16-18-8-5-4-6-9-18/h4-10,14,17H,11-13,15-16H2,1-3H3/b10-7+.
What are the key properties of benzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate?
benzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 69025263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).