benzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate

C27H38N6O4 — CID 76754639

IUPACbenzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate
SMILESCCCC(C)Oc1nc(N)c2nc(OC)n(CCCC3CCCN(C(=O)OCc4ccccc4)C3)c2n1
InChIInChI=1S/C27H38N6O4/c1-4-10-19(2)37-25-30-23(28)22-24(31-25)33(26(29-22)35-3)16-9-14-20-13-8-15-32(17-20)27(34)36-18-21-11-6-5-7-12-21/h5-7,11-12,19-20H,4,8-10,13-18H2,1-3H3,(H2,28,30,31)
InChIKeyUHSDFSUWHZTZNS-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.81
Rot. Bonds11

About benzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate

benzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate (PubChem CID 76754639) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is benzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate
PubChem CID76754639
Molecular FormulaC27H38N6O4
Molecular Weight510.64 g/mol
Exact Mass510.30
IUPAC Namebenzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate
SMILESCCCC(C)Oc1nc(N)c2nc(OC)n(CCCC3CCCN(C(=O)OCc4ccccc4)C3)c2n1
InChIInChI=1S/C27H38N6O4/c1-4-10-19(2)37-25-30-23(28)22-24(31-25)33(26(29-22)35-3)16-9-14-20-13-8-15-32(17-20)27(34)36-18-21-11-6-5-7-12-21/h5-7,11-12,19-20H,4,8-10,13-18H2,1-3H3,(H2,28,30,31)
InChIKeyUHSDFSUWHZTZNS-UHFFFAOYSA-N
XLogP4.81
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate
CID 123165366
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-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl 3-(2-methylpropanoyloxy)piperidine-1-carboxylate
CID 174760460
benzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 174255821
benzyl 3-(ethenoxymethyl)piperidine-1-carboxylate
CID 118182040
benzyl (3S)-3-[(2S)-2-naphthalen-1-ylpropyl]piperidine-1-carboxylate
CID 58422854
benzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane
CID 157491543

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate (CID 76754639) is benzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate is CCCC(C)Oc1nc(N)c2nc(OC)n(CCCC3CCCN(C(=O)OCc4ccccc4)C3)c2n1.
What is the InChIKey of benzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate?
The InChIKey is UHSDFSUWHZTZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4/c1-4-10-19(2)37-25-30-23(28)22-24(31-25)33(26(29-22)35-3)16-9-14-20-13-8-15-32(17-20)27(34)36-18-21-11-6-5-7-12-21/h5-7,11-12,19-20H,4,8-10,13-18H2,1-3H3,(H2,28,30,31).
What are the key properties of benzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate?
benzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 76754639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).