cyclopentyl 4-[1-[3-[6-amino-3-(2H-triazol-4-ylmethyl)-7H-purin-3-ium-2-yl]phenyl]-2-phenylethyl]piperazine-1-carboxylate

C32H37N10O2+ — CID 90775119

IUPACcyclopentyl 4-[1-[3-[6-amino-3-(2H-triazol-4-ylmethyl)-7H-purin-3-ium-2-yl]phenyl]-2-phenylethyl]piperazine-1-carboxylate
SMILESNc1nc(-c2cccc(C(Cc3ccccc3)N3CCN(C(=O)OC4CCCC4)CC3)c2)[n+](Cc2cn[nH]n2)c2nc[nH]c12
InChIInChI=1S/C32H36N10O2/c33-29-28-31(35-21-34-28)42(20-25-19-36-39-38-25)30(37-29)24-10-6-9-23(18-24)27(17-22-7-2-1-3-8-22)40-13-15-41(16-14-40)32(43)44-26-11-4-5-12-26/h1-3,6-10,18-19,21,26-27H,4-5,11-17,20H2,(H3,33,34,35,36,38,39)/p+1
InChIKeySUZPELSQOFCNLV-UHFFFAOYSA-O
MW593.72 g/mol
LogP3.64
Rot. Bonds8

About cyclopentyl 4-[1-[3-[6-amino-3-(2H-triazol-4-ylmethyl)-7H-purin-3-ium-2-yl]phenyl]-2-phenylethyl]piperazine-1-carboxylate

cyclopentyl 4-[1-[3-[6-amino-3-(2H-triazol-4-ylmethyl)-7H-purin-3-ium-2-yl]phenyl]-2-phenylethyl]piperazine-1-carboxylate (PubChem CID 90775119) has the molecular formula C32H37N10O2+ and a molecular weight of 593.72 g/mol. Its IUPAC name is cyclopentyl 4-[1-[3-[6-amino-3-(2H-triazol-4-ylmethyl)-7H-purin-3-ium-2-yl]phenyl]-2-phenylethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-[1-[3-[6-amino-3-(2H-triazol-4-ylmethyl)-7H-purin-3-ium-2-yl]phenyl]-2-phenylethyl]piperazine-1-carboxylate
PubChem CID90775119
Molecular FormulaC32H37N10O2+
Molecular Weight593.72 g/mol
Exact Mass593.31
IUPAC Namecyclopentyl 4-[1-[3-[6-amino-3-(2H-triazol-4-ylmethyl)-7H-purin-3-ium-2-yl]phenyl]-2-phenylethyl]piperazine-1-carboxylate
SMILESNc1nc(-c2cccc(C(Cc3ccccc3)N3CCN(C(=O)OC4CCCC4)CC3)c2)[n+](Cc2cn[nH]n2)c2nc[nH]c12
InChIInChI=1S/C32H36N10O2/c33-29-28-31(35-21-34-28)42(20-25-19-36-39-38-25)30(37-29)24-10-6-9-23(18-24)27(17-22-7-2-1-3-8-22)40-13-15-41(16-14-40)32(43)44-26-11-4-5-12-26/h1-3,6-10,18-19,21,26-27H,4-5,11-17,20H2,(H3,33,34,35,36,38,39)/p+1
InChIKeySUZPELSQOFCNLV-UHFFFAOYSA-O
XLogP3.64
TPSA145.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.72
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze cyclopentyl 4-[1-[3-[6-amino-3-(2H-triazol-4-ylmethyl)-7H-purin-3-ium-2-yl]phenyl]-2-phenylethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(2-aminocyclopentyl) 4-[(1S)-1,2-diphenylethyl]piperazine-1-carboxylate
CID 143935485
2-methylpropyl 4-[(1S)-1,2-diphenylethyl]piperazine-1-carboxylate
CID 143935537
cyclohexyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 155077226
cyclopentyl 2-[(3-aminophenyl)methoxycarbonylamino]-3-phenylpropanoate
CID 67052665
cyclohexyl N-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 56980237
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid
CID 67463632
cyclopentyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 70119630
cyclobutyl (2R)-2-amino-3-phenylpropanoate
CID 104902268
[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 11420849
benzyl 4-[[[2-(cyclobutylamino)pyridine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 59074849

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[1-[3-[6-amino-3-(2H-triazol-4-ylmethyl)-7H-purin-3-ium-2-yl]phenyl]-2-phenylethyl]piperazine-1-carboxylate?
The IUPAC name of cyclopentyl 4-[1-[3-[6-amino-3-(2H-triazol-4-ylmethyl)-7H-purin-3-ium-2-yl]phenyl]-2-phenylethyl]piperazine-1-carboxylate (CID 90775119) is cyclopentyl 4-[1-[3-[6-amino-3-(2H-triazol-4-ylmethyl)-7H-purin-3-ium-2-yl]phenyl]-2-phenylethyl]piperazine-1-carboxylate.
What is the SMILES notation for cyclopentyl 4-[1-[3-[6-amino-3-(2H-triazol-4-ylmethyl)-7H-purin-3-ium-2-yl]phenyl]-2-phenylethyl]piperazine-1-carboxylate?
The canonical SMILES for cyclopentyl 4-[1-[3-[6-amino-3-(2H-triazol-4-ylmethyl)-7H-purin-3-ium-2-yl]phenyl]-2-phenylethyl]piperazine-1-carboxylate is Nc1nc(-c2cccc(C(Cc3ccccc3)N3CCN(C(=O)OC4CCCC4)CC3)c2)[n+](Cc2cn[nH]n2)c2nc[nH]c12.
What is the InChIKey of cyclopentyl 4-[1-[3-[6-amino-3-(2H-triazol-4-ylmethyl)-7H-purin-3-ium-2-yl]phenyl]-2-phenylethyl]piperazine-1-carboxylate?
The InChIKey is SUZPELSQOFCNLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H36N10O2/c33-29-28-31(35-21-34-28)42(20-25-19-36-39-38-25)30(37-29)24-10-6-9-23(18-24)27(17-22-7-2-1-3-8-22)40-13-15-41(16-14-40)32(43)44-26-11-4-5-12-26/h1-3,6-10,18-19,21,26-27H,4-5,11-17,20H2,(H3,33,34,35,36,38,39)/p+1.
What are the key properties of cyclopentyl 4-[1-[3-[6-amino-3-(2H-triazol-4-ylmethyl)-7H-purin-3-ium-2-yl]phenyl]-2-phenylethyl]piperazine-1-carboxylate?
cyclopentyl 4-[1-[3-[6-amino-3-(2H-triazol-4-ylmethyl)-7H-purin-3-ium-2-yl]phenyl]-2-phenylethyl]piperazine-1-carboxylate has a molecular weight of 593.72 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[1-[3-[6-amino-3-(2H-triazol-4-ylmethyl)-7H-purin-3-ium-2-yl]phenyl]-2-phenylethyl]piperazine-1-carboxylate is sourced from PubChem (CID 90775119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).