1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one

C27H31N5O2S — CID 42738832

IUPAC1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one
SMILESCc1ccc(Cn2c3ccccc3c3nnc(SCCCC(=O)N4CC(C)OC(C)C4)nc32)cc1
InChIInChI=1S/C27H31N5O2S/c1-18-10-12-21(13-11-18)17-32-23-8-5-4-7-22(23)25-26(32)28-27(30-29-25)35-14-6-9-24(33)31-15-19(2)34-20(3)16-31/h4-5,7-8,10-13,19-20H,6,9,14-17H2,1-3H3
InChIKeyBWMXYRGPKSQJEV-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.84
Rot. Bonds7

About 1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one

1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one (PubChem CID 42738832) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one
PubChem CID42738832
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one
SMILESCc1ccc(Cn2c3ccccc3c3nnc(SCCCC(=O)N4CC(C)OC(C)C4)nc32)cc1
InChIInChI=1S/C27H31N5O2S/c1-18-10-12-21(13-11-18)17-32-23-8-5-4-7-22(23)25-26(32)28-27(30-29-25)35-14-6-9-24(33)31-15-19(2)34-20(3)16-31/h4-5,7-8,10-13,19-20H,6,9,14-17H2,1-3H3
InChIKeyBWMXYRGPKSQJEV-UHFFFAOYSA-N
XLogP4.84
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one
CID 42737979
4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one
CID 42658608
4-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one
CID 42737798
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 42737953
N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42738772
N-benzhydryl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 6414029
1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one
CID 42738171
1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one
CID 6411324
4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
CID 42738182
5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
CID 42738151
1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one
CID 42738798
4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one
CID 42658605

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one?
The IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one (CID 42738832) is 1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one.
What is the SMILES notation for 1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one?
The canonical SMILES for 1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one is Cc1ccc(Cn2c3ccccc3c3nnc(SCCCC(=O)N4CC(C)OC(C)C4)nc32)cc1.
What is the InChIKey of 1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one?
The InChIKey is BWMXYRGPKSQJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-18-10-12-21(13-11-18)17-32-23-8-5-4-7-22(23)25-26(32)28-27(30-29-25)35-14-6-9-24(33)31-15-19(2)34-20(3)16-31/h4-5,7-8,10-13,19-20H,6,9,14-17H2,1-3H3.
What are the key properties of 1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one?
1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one has a molecular weight of 489.65 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 42738832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).