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

C33H42N6O5S — CID 70887366

IUPAC7-[(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
SMILESCCOc1ccc(Cn2c(SCC(=O)N3C4=C(C=C(C)CC4)C4CN(C)CCC43)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC
InChIInChI=1S/C33H42N6O5S/c1-7-43-26-12-10-21(16-27(26)44-8-2)17-38-29-30(36(5)33(42)37(6)31(29)41)34-32(38)45-19-28(40)39-24-11-9-20(3)15-22(24)23-18-35(4)14-13-25(23)39/h10,12,15-16,23,25H,7-9,11,13-14,17-19H2,1-6H3
InChIKeyZSNTWHJLMAGVTG-UHFFFAOYSA-N
MW634.80 g/mol
LogP3.53
Rot. Bonds9

About 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

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 (PubChem CID 70887366) has the molecular formula C33H42N6O5S and a molecular weight of 634.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID70887366
Molecular FormulaC33H42N6O5S
Molecular Weight634.80 g/mol
Exact Mass634.29
IUPAC Name7-[(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
SMILESCCOc1ccc(Cn2c(SCC(=O)N3C4=C(C=C(C)CC4)C4CN(C)CCC43)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC
InChIInChI=1S/C33H42N6O5S/c1-7-43-26-12-10-21(16-27(26)44-8-2)17-38-29-30(36(5)33(42)37(6)31(29)41)34-32(38)45-19-28(40)39-24-11-9-20(3)15-22(24)23-18-35(4)14-13-25(23)39/h10,12,15-16,23,25H,7-9,11,13-14,17-19H2,1-6H3
InChIKeyZSNTWHJLMAGVTG-UHFFFAOYSA-N
XLogP3.53
TPSA103.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.80
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

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
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
2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4006334
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 4045672
2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N,N-diethylacetamide
CID 1173870
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione
CID 1373850
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 3188079
8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5134530
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanylpurine-2,6-dione
CID 1083160
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
CID 1164048
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide
CID 1173813
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide
CID 1173891

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(Cn2c(SCC(=O)N3C4=C(C=C(C)CC4)C4CN(C)CCC43)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC.
What is the InChIKey of 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?
The InChIKey is ZSNTWHJLMAGVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O5S/c1-7-43-26-12-10-21(16-27(26)44-8-2)17-38-29-30(36(5)33(42)37(6)31(29)41)34-32(38)45-19-28(40)39-24-11-9-20(3)15-22(24)23-18-35(4)14-13-25(23)39/h10,12,15-16,23,25H,7-9,11,13-14,17-19H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 634.80 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70887366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).