benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate

C25H34N6O4 — CID 58306071

IUPACbenzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate
SMILESCCCCOc1nc(N)c2nc(OC)n(CCC3CCN(C(=O)OCc4ccccc4)CC3)c2n1
InChIInChI=1S/C25H34N6O4/c1-3-4-16-34-23-28-21(26)20-22(29-23)31(24(27-20)33-2)15-12-18-10-13-30(14-11-18)25(32)35-17-19-8-6-5-7-9-19/h5-9,18H,3-4,10-17H2,1-2H3,(H2,26,28,29)
InChIKeyNZUKGVRVHZAPLO-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.03
Rot. Bonds10

About benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate

benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate (PubChem CID 58306071) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate
PubChem CID58306071
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Namebenzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate
SMILESCCCCOc1nc(N)c2nc(OC)n(CCC3CCN(C(=O)OCc4ccccc4)CC3)c2n1
InChIInChI=1S/C25H34N6O4/c1-3-4-16-34-23-28-21(26)20-22(29-23)31(24(27-20)33-2)15-12-18-10-13-30(14-11-18)25(32)35-17-19-8-6-5-7-9-19/h5-9,18H,3-4,10-17H2,1-2H3,(H2,26,28,29)
InChIKeyNZUKGVRVHZAPLO-UHFFFAOYSA-N
XLogP4.03
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate
CID 123165366
benzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate
CID 76754639
2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione
CID 58942876
methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 58551943
2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 23158561
4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid
CID 143428565
butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate
CID 59830178
methyl 2-[3-[2-[3-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]piperidin-1-yl]propyl-methylamino]ethoxy]phenyl]acetate
CID 59830216
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745
2-butoxy-8-methoxy-9-(piperidin-3-ylmethyl)purin-6-amine
CID 58306241
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate (CID 58306071) is benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate is CCCCOc1nc(N)c2nc(OC)n(CCC3CCN(C(=O)OCc4ccccc4)CC3)c2n1.
What is the InChIKey of benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is NZUKGVRVHZAPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-3-4-16-34-23-28-21(26)20-22(29-23)31(24(27-20)33-2)15-12-18-10-13-30(14-11-18)25(32)35-17-19-8-6-5-7-9-19/h5-9,18H,3-4,10-17H2,1-2H3,(H2,26,28,29).
What are the key properties of benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate?
benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 482.59 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58306071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).