8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione

C25H37N7O2 — CID 90774684

IUPAC8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCN(C1C2CCC1CC(c1nc3c([nH]1)c(=O)n(CCC)c(=O)n3CCC)C2)n1ccnc1
InChIInChI=1S/C25H37N7O2/c1-4-10-30-23-20(24(33)31(11-5-2)25(30)34)27-22(28-23)19-14-17-7-8-18(15-19)21(17)32(12-6-3)29-13-9-26-16-29/h9,13,16-19,21H,4-8,10-12,14-15H2,1-3H3,(H,27,28)
InChIKeyRDCPRBWIYQWUPY-UHFFFAOYSA-N
MW467.62 g/mol
LogP3.22
Rot. Bonds9

About 8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 90774684) has the molecular formula C25H37N7O2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID90774684
Molecular FormulaC25H37N7O2
Molecular Weight467.62 g/mol
Exact Mass467.30
IUPAC Name8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCN(C1C2CCC1CC(c1nc3c([nH]1)c(=O)n(CCC)c(=O)n3CCC)C2)n1ccnc1
InChIInChI=1S/C25H37N7O2/c1-4-10-30-23-20(24(33)31(11-5-2)25(30)34)27-22(28-23)19-14-17-7-8-18(15-19)21(17)32(12-6-3)29-13-9-26-16-29/h9,13,16-19,21H,4-8,10-12,14-15H2,1-3H3,(H,27,28)
InChIKeyRDCPRBWIYQWUPY-UHFFFAOYSA-N
XLogP3.22
TPSA93.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 90774684) is 8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCN(C1C2CCC1CC(c1nc3c([nH]1)c(=O)n(CCC)c(=O)n3CCC)C2)n1ccnc1.
What is the InChIKey of 8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is RDCPRBWIYQWUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O2/c1-4-10-30-23-20(24(33)31(11-5-2)25(30)34)27-22(28-23)19-14-17-7-8-18(15-19)21(17)32(12-6-3)29-13-9-26-16-29/h9,13,16-19,21H,4-8,10-12,14-15H2,1-3H3,(H,27,28).
What are the key properties of 8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 467.62 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 90774684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).