3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylic acid

C22H23ClN6O4 — CID 129250309

IUPAC3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylic acid
SMILESCn1c(C2CCCN(C(=O)O)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C22H23ClN6O4/c1-26-17-19(25-18(26)12-5-4-8-28(10-12)22(32)33)27(2)21(31)29(20(17)30)11-13-9-14-15(23)6-3-7-16(14)24-13/h3,6-7,9,12,24H,4-5,8,10-11H2,1-2H3,(H,32,33)
InChIKeySONUUQPWXHALCH-UHFFFAOYSA-N
MW470.92 g/mol
LogP2.47
Rot. Bonds3

About 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylic acid

3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylic acid (PubChem CID 129250309) has the molecular formula C22H23ClN6O4 and a molecular weight of 470.92 g/mol. Its IUPAC name is 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylic acid
PubChem CID129250309
Molecular FormulaC22H23ClN6O4
Molecular Weight470.92 g/mol
Exact Mass470.15
IUPAC Name3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylic acid
SMILESCn1c(C2CCCN(C(=O)O)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C22H23ClN6O4/c1-26-17-19(25-18(26)12-5-4-8-28(10-12)22(32)33)27(2)21(31)29(20(17)30)11-13-9-14-15(23)6-3-7-16(14)24-13/h3,6-7,9,12,24H,4-5,8,10-11H2,1-2H3,(H,32,33)
InChIKeySONUUQPWXHALCH-UHFFFAOYSA-N
XLogP2.47
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylic acid (CID 129250309) is 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylic acid is Cn1c(C2CCCN(C(=O)O)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylic acid?
The InChIKey is SONUUQPWXHALCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O4/c1-26-17-19(25-18(26)12-5-4-8-28(10-12)22(32)33)27(2)21(31)29(20(17)30)11-13-9-14-15(23)6-3-7-16(14)24-13/h3,6-7,9,12,24H,4-5,8,10-11H2,1-2H3,(H,32,33).
What are the key properties of 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylic acid?
3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylic acid has a molecular weight of 470.92 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 129250309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).