1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one

C30H29N5OS — CID 42658794

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccc(Cn2c3ccc(C)cc3c3nnc(SC(C)C(=O)N4CCc5ccccc5C4)nc32)cc1
InChIInChI=1S/C30H29N5OS/c1-19-8-11-22(12-9-19)17-35-26-13-10-20(2)16-25(26)27-28(35)31-30(33-32-27)37-21(3)29(36)34-15-14-23-6-4-5-7-24(23)18-34/h4-13,16,21H,14-15,17-18H2,1-3H3
InChIKeySCXAGIVWBNHFMC-UHFFFAOYSA-N
MW507.66 g/mol
LogP5.71
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one (PubChem CID 42658794) has the molecular formula C30H29N5OS and a molecular weight of 507.66 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one
PubChem CID42658794
Molecular FormulaC30H29N5OS
Molecular Weight507.66 g/mol
Exact Mass507.21
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccc(Cn2c3ccc(C)cc3c3nnc(SC(C)C(=O)N4CCc5ccccc5C4)nc32)cc1
InChIInChI=1S/C30H29N5OS/c1-19-8-11-22(12-9-19)17-35-26-13-10-20(2)16-25(26)27-28(35)31-30(33-32-27)37-21(3)29(36)34-15-14-23-6-4-5-7-24(23)18-34/h4-13,16,21H,14-15,17-18H2,1-3H3
InChIKeySCXAGIVWBNHFMC-UHFFFAOYSA-N
XLogP5.71
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one with MolForge

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Related Compounds

2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 42658544
2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 6415398
2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 42658851
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 42658494
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
5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 6400963
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylpropan-1-one
CID 2087366
(2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one
CID 7262767
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7712372
(2S)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 25346331
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 42092955
8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 6412016

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one (CID 42658794) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one is Cc1ccc(Cn2c3ccc(C)cc3c3nnc(SC(C)C(=O)N4CCc5ccccc5C4)nc32)cc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one?
The InChIKey is SCXAGIVWBNHFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5OS/c1-19-8-11-22(12-9-19)17-35-26-13-10-20(2)16-25(26)27-28(35)31-30(33-32-27)37-21(3)29(36)34-15-14-23-6-4-5-7-24(23)18-34/h4-13,16,21H,14-15,17-18H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one has a molecular weight of 507.66 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 42658794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).