7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione

C32H36N4O3 — CID 21258171

IUPAC7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C34CC5CC(C3)C(C5)C4)n2Cc2ccccc2)n(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C32H36N4O3/c1-3-13-34-29(37)27-28(36(31(34)38)20-22-9-11-26(39-2)12-10-22)33-30(35(27)19-21-7-5-4-6-8-21)32-16-23-14-24(17-32)25(15-23)18-32/h4-12,23-25H,3,13-20H2,1-2H3
InChIKeyPOAMVIFRSSVHSC-UHFFFAOYSA-N
MW524.67 g/mol
LogP4.95
Rot. Bonds8

About 7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione

7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione (PubChem CID 21258171) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione
PubChem CID21258171
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C34CC5CC(C3)C(C5)C4)n2Cc2ccccc2)n(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C32H36N4O3/c1-3-13-34-29(37)27-28(36(31(34)38)20-22-9-11-26(39-2)12-10-22)33-30(35(27)19-21-7-5-4-6-8-21)32-16-23-14-24(17-32)25(15-23)18-32/h4-12,23-25H,3,13-20H2,1-2H3
InChIKeyPOAMVIFRSSVHSC-UHFFFAOYSA-N
XLogP4.95
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione (CID 21258171) is 7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione is CCCn1c(=O)c2c(nc(C34CC5CC(C3)C(C5)C4)n2Cc2ccccc2)n(Cc2ccc(OC)cc2)c1=O.
What is the InChIKey of 7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione?
The InChIKey is POAMVIFRSSVHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-3-13-34-29(37)27-28(36(31(34)38)20-22-9-11-26(39-2)12-10-22)33-30(35(27)19-21-7-5-4-6-8-21)32-16-23-14-24(17-32)25(15-23)18-32/h4-12,23-25H,3,13-20H2,1-2H3.
What are the key properties of 7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione?
7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione has a molecular weight of 524.67 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione is sourced from PubChem (CID 21258171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).