benzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate

C28H39N5O4 — CID 123165366

IUPACbenzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate
SMILESCCCCOc1nc(C)c2nc(OC)n(CCCCC3CCCN(C(=O)OCc4ccccc4)C3)c2n1
InChIInChI=1S/C28H39N5O4/c1-4-5-18-36-26-29-21(2)24-25(31-26)33(27(30-24)35-3)17-10-9-12-22-15-11-16-32(19-22)28(34)37-20-23-13-7-6-8-14-23/h6-8,13-14,22H,4-5,9-12,15-20H2,1-3H3
InChIKeyVCJGSXLFAATKMX-UHFFFAOYSA-N
MW509.65 g/mol
LogP5.54
Rot. Bonds12

About benzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate

benzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate (PubChem CID 123165366) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is benzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate
PubChem CID123165366
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC Namebenzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate
SMILESCCCCOc1nc(C)c2nc(OC)n(CCCCC3CCCN(C(=O)OCc4ccccc4)C3)c2n1
InChIInChI=1S/C28H39N5O4/c1-4-5-18-36-26-29-21(2)24-25(31-26)33(27(30-24)35-3)17-10-9-12-22-15-11-16-32(19-22)28(34)37-20-23-13-7-6-8-14-23/h6-8,13-14,22H,4-5,9-12,15-20H2,1-3H3
InChIKeyVCJGSXLFAATKMX-UHFFFAOYSA-N
XLogP5.54
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate
CID 76754639
benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate
CID 58306071
benzyl (3R)-3-(3-chloropropyl)piperidine-1-carboxylate
CID 97166701
benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate
CID 97170477
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate
CID 97169068
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 67183581
6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 53355055
benzyl 3-(ethenoxymethyl)piperidine-1-carboxylate
CID 118182040
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate (CID 123165366) is benzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate is CCCCOc1nc(C)c2nc(OC)n(CCCCC3CCCN(C(=O)OCc4ccccc4)C3)c2n1.
What is the InChIKey of benzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate?
The InChIKey is VCJGSXLFAATKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-4-5-18-36-26-29-21(2)24-25(31-26)33(27(30-24)35-3)17-10-9-12-22-15-11-16-32(19-22)28(34)37-20-23-13-7-6-8-14-23/h6-8,13-14,22H,4-5,9-12,15-20H2,1-3H3.
What are the key properties of benzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate?
benzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 123165366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).