3-benzyl-7-cyclopentyl-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]purine-2,6-dione

C27H27N5O3 — CID 2999472

IUPAC3-benzyl-7-cyclopentyl-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]purine-2,6-dione
SMILESO=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)N1CCc2ccccc21
InChIInChI=1S/C27H27N5O3/c33-23(29-15-14-20-10-4-7-13-22(20)29)17-31-26(34)24-25(28-18-32(24)21-11-5-6-12-21)30(27(31)35)16-19-8-2-1-3-9-19/h1-4,7-10,13,18,21H,5-6,11-12,14-17H2
InChIKeyJDZSNVLPFSKERG-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.11
Rot. Bonds5

About 3-benzyl-7-cyclopentyl-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]purine-2,6-dione

3-benzyl-7-cyclopentyl-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]purine-2,6-dione (PubChem CID 2999472) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 3-benzyl-7-cyclopentyl-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-cyclopentyl-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]purine-2,6-dione
PubChem CID2999472
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name3-benzyl-7-cyclopentyl-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]purine-2,6-dione
SMILESO=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)N1CCc2ccccc21
InChIInChI=1S/C27H27N5O3/c33-23(29-15-14-20-10-4-7-13-22(20)29)17-31-26(34)24-25(28-18-32(24)21-11-5-6-12-21)30(27(31)35)16-19-8-2-1-3-9-19/h1-4,7-10,13,18,21H,5-6,11-12,14-17H2
InChIKeyJDZSNVLPFSKERG-UHFFFAOYSA-N
XLogP3.11
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-cyclopentyl-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-cyclopentyl-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]purine-2,6-dione (CID 2999472) is 3-benzyl-7-cyclopentyl-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-cyclopentyl-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-cyclopentyl-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]purine-2,6-dione is O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)N1CCc2ccccc21.
What is the InChIKey of 3-benzyl-7-cyclopentyl-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]purine-2,6-dione?
The InChIKey is JDZSNVLPFSKERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c33-23(29-15-14-20-10-4-7-13-22(20)29)17-31-26(34)24-25(28-18-32(24)21-11-5-6-12-21)30(27(31)35)16-19-8-2-1-3-9-19/h1-4,7-10,13,18,21H,5-6,11-12,14-17H2.
What are the key properties of 3-benzyl-7-cyclopentyl-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]purine-2,6-dione?
3-benzyl-7-cyclopentyl-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]purine-2,6-dione has a molecular weight of 469.55 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-cyclopentyl-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 2999472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).