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

C24H30N6O3S — CID 4214403

IUPAC8-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(SCC(=O)N2c3ccc(C)cc3C3CN(C)CCC32)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H30N6O3S/c1-6-29-20-21(27(4)24(33)28(5)22(20)32)25-23(29)34-13-19(31)30-17-8-7-14(2)11-15(17)16-12-26(3)10-9-18(16)30/h7-8,11,16,18H,6,9-10,12-13H2,1-5H3
InChIKeyAPLKBJAQBJRJIP-UHFFFAOYSA-N
MW482.61 g/mol
LogP1.69
Rot. Bonds4

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

8-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione (PubChem CID 4214403) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 8-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione
PubChem CID4214403
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name8-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(SCC(=O)N2c3ccc(C)cc3C3CN(C)CCC32)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H30N6O3S/c1-6-29-20-21(27(4)24(33)28(5)22(20)32)25-23(29)34-13-19(31)30-17-8-7-14(2)11-15(17)16-12-26(3)10-9-18(16)30/h7-8,11,16,18H,6,9-10,12-13H2,1-5H3
InChIKeyAPLKBJAQBJRJIP-UHFFFAOYSA-N
XLogP1.69
TPSA85.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

8-[2-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 1205261
7-[(3,4-diethoxyphenyl)methyl]-8-[2-(2,8-dimethyl-3,4,4a,6,7,9b-hexahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 70887366
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 16762717
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-1-one
CID 23276121
3-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-oxopropanenitrile
CID 125420413
7-ethyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3186650
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 16762730
7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 7116557
N-cyclopentyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1071246
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122
8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione
CID 1172271

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione (CID 4214403) is 8-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione is CCn1c(SCC(=O)N2c3ccc(C)cc3C3CN(C)CCC32)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is APLKBJAQBJRJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-6-29-20-21(27(4)24(33)28(5)22(20)32)25-23(29)34-13-19(31)30-17-8-7-14(2)11-15(17)16-12-26(3)10-9-18(16)30/h7-8,11,16,18H,6,9-10,12-13H2,1-5H3.
What are the key properties of 8-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione?
8-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 482.61 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4214403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).