1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium

C27H36N7O2+ — CID 18173057

IUPAC1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium
SMILESCCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4[NH2+]Cc3nc4ccccc4[nH]3)nc2n(CCC)c1=O
InChIInChI=1S/C27H35N7O2/c1-3-11-33-25-23(26(35)34(12-4-2)27(33)36)31-24(32-25)18-13-16-9-10-17(14-18)22(16)28-15-21-29-19-7-5-6-8-20(19)30-21/h5-8,16-18,22,28H,3-4,9-15H2,1-2H3,(H,29,30)(H,31,32)/p+1
InChIKeyOIOQTTPITIAVLD-UHFFFAOYSA-O
MW490.63 g/mol
LogP2.62
Rot. Bonds8

About 1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium

1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium (PubChem CID 18173057) has the molecular formula C27H36N7O2+ and a molecular weight of 490.63 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium.

Molecular Properties

Compound Name1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium
PubChem CID18173057
Molecular FormulaC27H36N7O2+
Molecular Weight490.63 g/mol
Exact Mass490.29
IUPAC Name1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium
SMILESCCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4[NH2+]Cc3nc4ccccc4[nH]3)nc2n(CCC)c1=O
InChIInChI=1S/C27H35N7O2/c1-3-11-33-25-23(26(35)34(12-4-2)27(33)36)31-24(32-25)18-13-16-9-10-17(14-18)22(16)28-15-21-29-19-7-5-6-8-20(19)30-21/h5-8,16-18,22,28H,3-4,9-15H2,1-2H3,(H,29,30)(H,31,32)/p+1
InChIKeyOIOQTTPITIAVLD-UHFFFAOYSA-O
XLogP2.62
TPSA117.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium with MolForge

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Related Compounds

8-[8-(1H-benzimidazol-2-ylmethylamino)-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 18173058
8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 69351187
ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate
CID 69266175
8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 122418820
8-(2-bicyclo[2.2.1]heptanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10359295
8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 10022684
[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate
CID 142778777
8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 90774684
8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one
CID 19382381
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 57074385
tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate
CID 18173066

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium?
The IUPAC name of 1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium (CID 18173057) is 1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium.
What is the SMILES notation for 1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium?
The canonical SMILES for 1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium is CCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4[NH2+]Cc3nc4ccccc4[nH]3)nc2n(CCC)c1=O.
What is the InChIKey of 1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium?
The InChIKey is OIOQTTPITIAVLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H35N7O2/c1-3-11-33-25-23(26(35)34(12-4-2)27(33)36)31-24(32-25)18-13-16-9-10-17(14-18)22(16)28-15-21-29-19-7-5-6-8-20(19)30-21/h5-8,16-18,22,28H,3-4,9-15H2,1-2H3,(H,29,30)(H,31,32)/p+1.
What are the key properties of 1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium?
1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium has a molecular weight of 490.63 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium is sourced from PubChem (CID 18173057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).