tert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate

C24H28ClN5O5 — CID 171068464

IUPACtert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(-n2c(=O)n(C3CCN(C(=O)OC(C)(C)C)CC3)c3nc(Cl)nc(C)c32)cc1
InChIInChI=1S/C24H28ClN5O5/c1-14-18-19(27-21(25)26-14)30(17-10-12-28(13-11-17)23(33)35-24(2,3)4)22(32)29(18)16-8-6-15(7-9-16)20(31)34-5/h6-9,17H,10-13H2,1-5H3
InChIKeyXXKYVTFBLWJAKS-UHFFFAOYSA-N
MW501.97 g/mol
LogP3.90
Rot. Bonds3

About tert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate

tert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate (PubChem CID 171068464) has the molecular formula C24H28ClN5O5 and a molecular weight of 501.97 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate
PubChem CID171068464
Molecular FormulaC24H28ClN5O5
Molecular Weight501.97 g/mol
Exact Mass501.18
IUPAC Nametert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(-n2c(=O)n(C3CCN(C(=O)OC(C)(C)C)CC3)c3nc(Cl)nc(C)c32)cc1
InChIInChI=1S/C24H28ClN5O5/c1-14-18-19(27-21(25)26-14)30(17-10-12-28(13-11-17)23(33)35-24(2,3)4)22(32)29(18)16-8-6-15(7-9-16)20(31)34-5/h6-9,17H,10-13H2,1-5H3
InChIKeyXXKYVTFBLWJAKS-UHFFFAOYSA-N
XLogP3.90
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate
CID 138705238
tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 156762938
tert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 156762926
tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
CID 138677140
tert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
CID 138677117
tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 87278624
methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate
CID 156730457
tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate
CID 155212132
tert-butyl 4-(6-chloropyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 163560176
tert-butyl 4-(1,6-dimethyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidine-1-carboxylate
CID 163381687
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 24953807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate (CID 171068464) is tert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate is COC(=O)c1ccc(-n2c(=O)n(C3CCN(C(=O)OC(C)(C)C)CC3)c3nc(Cl)nc(C)c32)cc1.
What is the InChIKey of tert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate?
The InChIKey is XXKYVTFBLWJAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O5/c1-14-18-19(27-21(25)26-14)30(17-10-12-28(13-11-17)23(33)35-24(2,3)4)22(32)29(18)16-8-6-15(7-9-16)20(31)34-5/h6-9,17H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate has a molecular weight of 501.97 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171068464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).