1-[(5-chloro-1H-indol-2-yl)methyl]-8-(4-hydroxypiperidin-1-yl)-3,7-dimethylpurine-2,6-dione

C21H23ClN6O3 — CID 129249265

IUPAC1-[(5-chloro-1H-indol-2-yl)methyl]-8-(4-hydroxypiperidin-1-yl)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(N2CCC(O)CC2)nc2c1c(=O)n(Cc1cc3cc(Cl)ccc3[nH]1)c(=O)n2C
InChIInChI=1S/C21H23ClN6O3/c1-25-17-18(24-20(25)27-7-5-15(29)6-8-27)26(2)21(31)28(19(17)30)11-14-10-12-9-13(22)3-4-16(12)23-14/h3-4,9-10,15,23,29H,5-8,11H2,1-2H3
InChIKeyKHKPLPLWBLUBCO-UHFFFAOYSA-N
MW442.91 g/mol
LogP1.58
Rot. Bonds3

About 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(4-hydroxypiperidin-1-yl)-3,7-dimethylpurine-2,6-dione

1-[(5-chloro-1H-indol-2-yl)methyl]-8-(4-hydroxypiperidin-1-yl)-3,7-dimethylpurine-2,6-dione (PubChem CID 129249265) has the molecular formula C21H23ClN6O3 and a molecular weight of 442.91 g/mol. Its IUPAC name is 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(4-hydroxypiperidin-1-yl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(5-chloro-1H-indol-2-yl)methyl]-8-(4-hydroxypiperidin-1-yl)-3,7-dimethylpurine-2,6-dione
PubChem CID129249265
Molecular FormulaC21H23ClN6O3
Molecular Weight442.91 g/mol
Exact Mass442.15
IUPAC Name1-[(5-chloro-1H-indol-2-yl)methyl]-8-(4-hydroxypiperidin-1-yl)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(N2CCC(O)CC2)nc2c1c(=O)n(Cc1cc3cc(Cl)ccc3[nH]1)c(=O)n2C
InChIInChI=1S/C21H23ClN6O3/c1-25-17-18(24-20(25)27-7-5-15(29)6-8-27)26(2)21(31)28(19(17)30)11-14-10-12-9-13(22)3-4-16(12)23-14/h3-4,9-10,15,23,29H,5-8,11H2,1-2H3
InChIKeyKHKPLPLWBLUBCO-UHFFFAOYSA-N
XLogP1.58
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(4-hydroxypiperidin-1-yl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(4-hydroxypiperidin-1-yl)-3,7-dimethylpurine-2,6-dione (CID 129249265) is 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(4-hydroxypiperidin-1-yl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(4-hydroxypiperidin-1-yl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(4-hydroxypiperidin-1-yl)-3,7-dimethylpurine-2,6-dione is Cn1c(N2CCC(O)CC2)nc2c1c(=O)n(Cc1cc3cc(Cl)ccc3[nH]1)c(=O)n2C.
What is the InChIKey of 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(4-hydroxypiperidin-1-yl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is KHKPLPLWBLUBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3/c1-25-17-18(24-20(25)27-7-5-15(29)6-8-27)26(2)21(31)28(19(17)30)11-14-10-12-9-13(22)3-4-16(12)23-14/h3-4,9-10,15,23,29H,5-8,11H2,1-2H3.
What are the key properties of 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(4-hydroxypiperidin-1-yl)-3,7-dimethylpurine-2,6-dione?
1-[(5-chloro-1H-indol-2-yl)methyl]-8-(4-hydroxypiperidin-1-yl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 442.91 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(4-hydroxypiperidin-1-yl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).