tert-butyl 4-[2-[2-(cyclohexylmethylcarbamoyl)-4-oxochromen-8-yl]oxyethyl]piperazine-1-carboxylate

C28H39N3O6 — CID 139328084

IUPACtert-butyl 4-[2-[2-(cyclohexylmethylcarbamoyl)-4-oxochromen-8-yl]oxyethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2cccc3c(=O)cc(C(=O)NCC4CCCCC4)oc23)CC1
InChIInChI=1S/C28H39N3O6/c1-28(2,3)37-27(34)31-14-12-30(13-15-31)16-17-35-23-11-7-10-21-22(32)18-24(36-25(21)23)26(33)29-19-20-8-5-4-6-9-20/h7,10-11,18,20H,4-6,8-9,12-17,19H2,1-3H3,(H,29,33)
InChIKeyIDMQZFPALMKWRL-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.03
Rot. Bonds7

About tert-butyl 4-[2-[2-(cyclohexylmethylcarbamoyl)-4-oxochromen-8-yl]oxyethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-(cyclohexylmethylcarbamoyl)-4-oxochromen-8-yl]oxyethyl]piperazine-1-carboxylate (PubChem CID 139328084) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(cyclohexylmethylcarbamoyl)-4-oxochromen-8-yl]oxyethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(cyclohexylmethylcarbamoyl)-4-oxochromen-8-yl]oxyethyl]piperazine-1-carboxylate
PubChem CID139328084
Molecular FormulaC28H39N3O6
Molecular Weight513.64 g/mol
Exact Mass513.28
IUPAC Nametert-butyl 4-[2-[2-(cyclohexylmethylcarbamoyl)-4-oxochromen-8-yl]oxyethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2cccc3c(=O)cc(C(=O)NCC4CCCCC4)oc23)CC1
InChIInChI=1S/C28H39N3O6/c1-28(2,3)37-27(34)31-14-12-30(13-15-31)16-17-35-23-11-7-10-21-22(32)18-24(36-25(21)23)26(33)29-19-20-8-5-4-6-9-20/h7,10-11,18,20H,4-6,8-9,12-17,19H2,1-3H3,(H,29,33)
InChIKeyIDMQZFPALMKWRL-UHFFFAOYSA-N
XLogP4.03
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide
CID 86227233
tert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate
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tert-butyl 4-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 55490967
tert-butyl 4-(cyclopentylmethylcarbamoyl)piperazine-1-carboxylate
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tert-butyl 4-[2-(cyclobutylmethylamino)ethyl]piperazine-1-carboxylate
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tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate
CID 58222002
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198
tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate
CID 60518444
tert-butyl 4-[(thiophene-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 2810469
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038596
tert-butyl 4-[(6-fluoro-4-oxochromene-2-carbonyl)amino]piperidine-1-carboxylate
CID 11974459

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(cyclohexylmethylcarbamoyl)-4-oxochromen-8-yl]oxyethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(cyclohexylmethylcarbamoyl)-4-oxochromen-8-yl]oxyethyl]piperazine-1-carboxylate (CID 139328084) is tert-butyl 4-[2-[2-(cyclohexylmethylcarbamoyl)-4-oxochromen-8-yl]oxyethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(cyclohexylmethylcarbamoyl)-4-oxochromen-8-yl]oxyethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(cyclohexylmethylcarbamoyl)-4-oxochromen-8-yl]oxyethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCOc2cccc3c(=O)cc(C(=O)NCC4CCCCC4)oc23)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(cyclohexylmethylcarbamoyl)-4-oxochromen-8-yl]oxyethyl]piperazine-1-carboxylate?
The InChIKey is IDMQZFPALMKWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-28(2,3)37-27(34)31-14-12-30(13-15-31)16-17-35-23-11-7-10-21-22(32)18-24(36-25(21)23)26(33)29-19-20-8-5-4-6-9-20/h7,10-11,18,20H,4-6,8-9,12-17,19H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl 4-[2-[2-(cyclohexylmethylcarbamoyl)-4-oxochromen-8-yl]oxyethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-(cyclohexylmethylcarbamoyl)-4-oxochromen-8-yl]oxyethyl]piperazine-1-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(cyclohexylmethylcarbamoyl)-4-oxochromen-8-yl]oxyethyl]piperazine-1-carboxylate is sourced from PubChem (CID 139328084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).