7-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C22H26N6O3 — CID 3000206

IUPAC7-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H26N6O3/c1-13-5-6-16-14(9-13)15-10-24(2)8-7-17(15)28(16)18(29)11-27-12-23-20-19(27)21(30)26(4)22(31)25(20)3/h5-6,9,12,15,17H,7-8,10-11H2,1-4H3
InChIKeyFTKSKOOPDXTDCR-UHFFFAOYSA-N
MW422.49 g/mol
LogP0.58
Rot. Bonds2

About 7-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

7-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3000206) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 7-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3000206
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name7-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H26N6O3/c1-13-5-6-16-14(9-13)15-10-24(2)8-7-17(15)28(16)18(29)11-27-12-23-20-19(27)21(30)26(4)22(31)25(20)3/h5-6,9,12,15,17H,7-8,10-11H2,1-4H3
InChIKeyFTKSKOOPDXTDCR-UHFFFAOYSA-N
XLogP0.58
TPSA85.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 3000206) is 7-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is FTKSKOOPDXTDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-13-5-6-16-14(9-13)15-10-24(2)8-7-17(15)28(16)18(29)11-27-12-23-20-19(27)21(30)26(4)22(31)25(20)3/h5-6,9,12,15,17H,7-8,10-11H2,1-4H3.
What are the key properties of 7-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 422.49 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3000206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).