3,4-dimethoxy-N-(5-methyl-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide

C23H24N6O5S — CID 6417003

IUPAC3,4-dimethoxy-N-(5-methyl-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2nnc3c4cc(S(=O)(=O)N5CCCC5)ccc4n(C)c3n2)cc1OC
InChIInChI=1S/C23H24N6O5S/c1-28-17-8-7-15(35(31,32)29-10-4-5-11-29)13-16(17)20-21(28)24-23(27-26-20)25-22(30)14-6-9-18(33-2)19(12-14)34-3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,25,27,30)
InChIKeyNDDBVGBKZVJJMO-UHFFFAOYSA-N
MW496.55 g/mol
LogP2.57
Rot. Bonds6

About 3,4-dimethoxy-N-(5-methyl-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide

3,4-dimethoxy-N-(5-methyl-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide (PubChem CID 6417003) has the molecular formula C23H24N6O5S and a molecular weight of 496.55 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(5-methyl-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-(5-methyl-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide
PubChem CID6417003
Molecular FormulaC23H24N6O5S
Molecular Weight496.55 g/mol
Exact Mass496.15
IUPAC Name3,4-dimethoxy-N-(5-methyl-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2nnc3c4cc(S(=O)(=O)N5CCCC5)ccc4n(C)c3n2)cc1OC
InChIInChI=1S/C23H24N6O5S/c1-28-17-8-7-15(35(31,32)29-10-4-5-11-29)13-16(17)20-21(28)24-23(27-26-20)25-22(30)14-6-9-18(33-2)19(12-14)34-3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,25,27,30)
InChIKeyNDDBVGBKZVJJMO-UHFFFAOYSA-N
XLogP2.57
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3,4-dimethoxy-N-(5-methyl-8-morpholin-4-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide
CID 6416907
4-methoxy-N-(5-methyl-8-morpholin-4-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide
CID 6416781
N-(5-ethyl-8-piperidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide
CID 6416984
N-[5-(2-phenoxyethyl)-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl]acetamide
CID 6416854
3,4,5-trimethoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 99952849
3,4-dimethoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26174301
4-(difluoromethoxy)-3-methoxy-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 26065662
N-(3,4-dimethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2682841
4-methoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 99968232
4-(difluoromethoxy)-3-methoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 26252591
4-cyclopentyloxy-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-methoxybenzamide
CID 55820947
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 4849595

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(5-methyl-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide?
The IUPAC name of 3,4-dimethoxy-N-(5-methyl-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide (CID 6417003) is 3,4-dimethoxy-N-(5-methyl-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-(5-methyl-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide?
The canonical SMILES for 3,4-dimethoxy-N-(5-methyl-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide is COc1ccc(C(=O)Nc2nnc3c4cc(S(=O)(=O)N5CCCC5)ccc4n(C)c3n2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-(5-methyl-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide?
The InChIKey is NDDBVGBKZVJJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5S/c1-28-17-8-7-15(35(31,32)29-10-4-5-11-29)13-16(17)20-21(28)24-23(27-26-20)25-22(30)14-6-9-18(33-2)19(12-14)34-3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,25,27,30).
What are the key properties of 3,4-dimethoxy-N-(5-methyl-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide?
3,4-dimethoxy-N-(5-methyl-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide has a molecular weight of 496.55 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(5-methyl-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide is sourced from PubChem (CID 6417003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).