4-(6-aminopurin-9-yl)butyl 1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate

C23H29N7O4S — CID 138611417

IUPAC4-(6-aminopurin-9-yl)butyl 1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESCS(=O)(=O)N1CC2(CCN(C(=O)OCCCCn3cnc4c(N)ncnc43)CC2)c2ccccc21
InChIInChI=1S/C23H29N7O4S/c1-35(32,33)30-14-23(17-6-2-3-7-18(17)30)8-11-28(12-9-23)22(31)34-13-5-4-10-29-16-27-19-20(24)25-15-26-21(19)29/h2-3,6-7,15-16H,4-5,8-14H2,1H3,(H2,24,25,26)
InChIKeyGOEPBDQOJXPVSA-UHFFFAOYSA-N
MW499.60 g/mol
LogP2.14
Rot. Bonds6

About 4-(6-aminopurin-9-yl)butyl 1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate

4-(6-aminopurin-9-yl)butyl 1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 138611417) has the molecular formula C23H29N7O4S and a molecular weight of 499.60 g/mol. Its IUPAC name is 4-(6-aminopurin-9-yl)butyl 1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name4-(6-aminopurin-9-yl)butyl 1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
PubChem CID138611417
Molecular FormulaC23H29N7O4S
Molecular Weight499.60 g/mol
Exact Mass499.20
IUPAC Name4-(6-aminopurin-9-yl)butyl 1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESCS(=O)(=O)N1CC2(CCN(C(=O)OCCCCn3cnc4c(N)ncnc43)CC2)c2ccccc21
InChIInChI=1S/C23H29N7O4S/c1-35(32,33)30-14-23(17-6-2-3-7-18(17)30)8-11-28(12-9-23)22(31)34-13-5-4-10-29-16-27-19-20(24)25-15-26-21(19)29/h2-3,6-7,15-16H,4-5,8-14H2,1H3,(H2,24,25,26)
InChIKeyGOEPBDQOJXPVSA-UHFFFAOYSA-N
XLogP2.14
TPSA136.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
CID 143140741
3-(6-aminopurin-9-yl)propane-1-sulfonic acid
CID 14056435
9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine
CID 46186476
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid
CID 46185962
11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate
CID 101017253
N-[1-(2-fluorophenyl)imidazol-4-yl]-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide
CID 45481803
N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide
CID 137499406
9-nonylpurin-6-amine
CID 3816519
9-(6-anilinohexyl)purin-6-amine
CID 67346454
2-[(2-aminoacetyl)amino]-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenoxypropan-2-yl]propanamide
CID 170343289

Frequently Asked Questions

What is the IUPAC name of 4-(6-aminopurin-9-yl)butyl 1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of 4-(6-aminopurin-9-yl)butyl 1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate (CID 138611417) is 4-(6-aminopurin-9-yl)butyl 1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for 4-(6-aminopurin-9-yl)butyl 1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for 4-(6-aminopurin-9-yl)butyl 1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate is CS(=O)(=O)N1CC2(CCN(C(=O)OCCCCn3cnc4c(N)ncnc43)CC2)c2ccccc21.
What is the InChIKey of 4-(6-aminopurin-9-yl)butyl 1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is GOEPBDQOJXPVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O4S/c1-35(32,33)30-14-23(17-6-2-3-7-18(17)30)8-11-28(12-9-23)22(31)34-13-5-4-10-29-16-27-19-20(24)25-15-26-21(19)29/h2-3,6-7,15-16H,4-5,8-14H2,1H3,(H2,24,25,26).
What are the key properties of 4-(6-aminopurin-9-yl)butyl 1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
4-(6-aminopurin-9-yl)butyl 1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 499.60 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminopurin-9-yl)butyl 1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 138611417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).