tert-butyl N-[1-[6-(3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate

C22H27N8O2+ — CID 123761442

IUPACtert-butyl N-[1-[6-(3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc(-[n+]3c[nH]c4ccccc43)c3[nH]cnc3n2)CC1
InChIInChI=1S/C22H26N8O2/c1-22(2,3)32-21(31)26-14-8-10-29(11-9-14)20-27-18-17(23-12-24-18)19(28-20)30-13-25-15-6-4-5-7-16(15)30/h4-7,12-14H,8-11H2,1-3H3,(H2,23,24,26,27,28,31)/p+1
InChIKeySBNKVZDFLOIINO-UHFFFAOYSA-O
MW435.51 g/mol
LogP2.60
Rot. Bonds3

About tert-butyl N-[1-[6-(3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-(3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate (PubChem CID 123761442) has the molecular formula C22H27N8O2+ and a molecular weight of 435.51 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate
PubChem CID123761442
Molecular FormulaC22H27N8O2+
Molecular Weight435.51 g/mol
Exact Mass435.23
IUPAC Nametert-butyl N-[1-[6-(3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc(-[n+]3c[nH]c4ccccc43)c3[nH]cnc3n2)CC1
InChIInChI=1S/C22H26N8O2/c1-22(2,3)32-21(31)26-14-8-10-29(11-9-14)20-27-18-17(23-12-24-18)19(28-20)30-13-25-15-6-4-5-7-16(15)30/h4-7,12-14H,8-11H2,1-3H3,(H2,23,24,26,27,28,31)/p+1
InChIKeySBNKVZDFLOIINO-UHFFFAOYSA-O
XLogP2.60
TPSA115.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate (CID 123761442) is tert-butyl N-[1-[6-(3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nc(-[n+]3c[nH]c4ccccc43)c3[nH]cnc3n2)CC1.
What is the InChIKey of tert-butyl N-[1-[6-(3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate?
The InChIKey is SBNKVZDFLOIINO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N8O2/c1-22(2,3)32-21(31)26-14-8-10-29(11-9-14)20-27-18-17(23-12-24-18)19(28-20)30-13-25-15-6-4-5-7-16(15)30/h4-7,12-14H,8-11H2,1-3H3,(H2,23,24,26,27,28,31)/p+1.
What are the key properties of tert-butyl N-[1-[6-(3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-(3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate has a molecular weight of 435.51 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-(3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 123761442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).