tert-butyl 4-(2-phenylacetyl)piperidine-1-carboxylate;6-[4-(2-phenylacetyl)piperidin-1-yl]-7,9-dihydropurin-8-one

C36H44N6O5 — CID 159233103

IUPACtert-butyl 4-(2-phenylacetyl)piperidine-1-carboxylate;6-[4-(2-phenylacetyl)piperidin-1-yl]-7,9-dihydropurin-8-one
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Cc2ccccc2)CC1.O=C(Cc1ccccc1)C1CCN(c2ncnc3[nH]c(=O)[nH]c23)CC1
InChIInChI=1S/C18H19N5O2.C18H25NO3/c24-14(10-12-4-2-1-3-5-12)13-6-8-23(9-7-13)17-15-16(19-11-20-17)22-18(25)21-15;1-18(2,3)22-17(21)19-11-9-15(10-12-19)16(20)13-14-7-5-4-6-8-14/h1-5,11,13H,6-10H2,(H2,19,20,21,22,25);4-8,15H,9-13H2,1-3H3
InChIKeyKTDJRPLMJXWMPL-UHFFFAOYSA-N
MW640.79 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl 4-(2-phenylacetyl)piperidine-1-carboxylate;6-[4-(2-phenylacetyl)piperidin-1-yl]-7,9-dihydropurin-8-one

tert-butyl 4-(2-phenylacetyl)piperidine-1-carboxylate;6-[4-(2-phenylacetyl)piperidin-1-yl]-7,9-dihydropurin-8-one (PubChem CID 159233103) has the molecular formula C36H44N6O5 and a molecular weight of 640.79 g/mol. Its IUPAC name is tert-butyl 4-(2-phenylacetyl)piperidine-1-carboxylate;6-[4-(2-phenylacetyl)piperidin-1-yl]-7,9-dihydropurin-8-one.

Molecular Properties

Compound Nametert-butyl 4-(2-phenylacetyl)piperidine-1-carboxylate;6-[4-(2-phenylacetyl)piperidin-1-yl]-7,9-dihydropurin-8-one
PubChem CID159233103
Molecular FormulaC36H44N6O5
Molecular Weight640.79 g/mol
Exact Mass640.34
IUPAC Nametert-butyl 4-(2-phenylacetyl)piperidine-1-carboxylate;6-[4-(2-phenylacetyl)piperidin-1-yl]-7,9-dihydropurin-8-one
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Cc2ccccc2)CC1.O=C(Cc1ccccc1)C1CCN(c2ncnc3[nH]c(=O)[nH]c23)CC1
InChIInChI=1S/C18H19N5O2.C18H25NO3/c24-14(10-12-4-2-1-3-5-12)13-6-8-23(9-7-13)17-15-16(19-11-20-17)22-18(25)21-15;1-18(2,3)22-17(21)19-11-9-15(10-12-19)16(20)13-14-7-5-4-6-8-14/h1-5,11,13H,6-10H2,(H2,19,20,21,22,25);4-8,15H,9-13H2,1-3H3
InChIKeyKTDJRPLMJXWMPL-UHFFFAOYSA-N
XLogP5.12
TPSA141.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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tert-butyl 4-[2-[(2-pyridin-2-ylacetyl)amino]acetyl]piperidine-1-carboxylate
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tert-butyl 4-[1-(6-phenylmethoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 59178855
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tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate
CID 69448029
tert-butyl 4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carboxylate
CID 58578286
tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091887
tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 161413603
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 48735739
1-[9-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-3-phenylmethoxypropyl]purin-6-yl]piperidine-4-carboxylic acid
CID 174413053
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-phenylacetyl)piperidine-1-carboxylate;6-[4-(2-phenylacetyl)piperidin-1-yl]-7,9-dihydropurin-8-one?
The IUPAC name of tert-butyl 4-(2-phenylacetyl)piperidine-1-carboxylate;6-[4-(2-phenylacetyl)piperidin-1-yl]-7,9-dihydropurin-8-one (CID 159233103) is tert-butyl 4-(2-phenylacetyl)piperidine-1-carboxylate;6-[4-(2-phenylacetyl)piperidin-1-yl]-7,9-dihydropurin-8-one.
What is the SMILES notation for tert-butyl 4-(2-phenylacetyl)piperidine-1-carboxylate;6-[4-(2-phenylacetyl)piperidin-1-yl]-7,9-dihydropurin-8-one?
The canonical SMILES for tert-butyl 4-(2-phenylacetyl)piperidine-1-carboxylate;6-[4-(2-phenylacetyl)piperidin-1-yl]-7,9-dihydropurin-8-one is CC(C)(C)OC(=O)N1CCC(C(=O)Cc2ccccc2)CC1.O=C(Cc1ccccc1)C1CCN(c2ncnc3[nH]c(=O)[nH]c23)CC1.
What is the InChIKey of tert-butyl 4-(2-phenylacetyl)piperidine-1-carboxylate;6-[4-(2-phenylacetyl)piperidin-1-yl]-7,9-dihydropurin-8-one?
The InChIKey is KTDJRPLMJXWMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2.C18H25NO3/c24-14(10-12-4-2-1-3-5-12)13-6-8-23(9-7-13)17-15-16(19-11-20-17)22-18(25)21-15;1-18(2,3)22-17(21)19-11-9-15(10-12-19)16(20)13-14-7-5-4-6-8-14/h1-5,11,13H,6-10H2,(H2,19,20,21,22,25);4-8,15H,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-(2-phenylacetyl)piperidine-1-carboxylate;6-[4-(2-phenylacetyl)piperidin-1-yl]-7,9-dihydropurin-8-one?
tert-butyl 4-(2-phenylacetyl)piperidine-1-carboxylate;6-[4-(2-phenylacetyl)piperidin-1-yl]-7,9-dihydropurin-8-one has a molecular weight of 640.79 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-phenylacetyl)piperidine-1-carboxylate;6-[4-(2-phenylacetyl)piperidin-1-yl]-7,9-dihydropurin-8-one is sourced from PubChem (CID 159233103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).