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

C25H26N6OS — CID 16762717

IUPAC1-(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
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)CSc1nnc2c3ccccc3n(C)c2n1
InChIInChI=1S/C25H26N6OS/c1-15-8-9-20-17(12-15)18-13-29(2)11-10-21(18)31(20)22(32)14-33-25-26-24-23(27-28-25)16-6-4-5-7-19(16)30(24)3/h4-9,12,18,21H,10-11,13-14H2,1-3H3
InChIKeyDFYVCPBYRSUYRV-UHFFFAOYSA-N
MW458.59 g/mol
LogP3.75
Rot. Bonds3

About 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

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 (PubChem CID 16762717) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID16762717
Molecular FormulaC25H26N6OS
Molecular Weight458.59 g/mol
Exact Mass458.19
IUPAC Name1-(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
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)CSc1nnc2c3ccccc3n(C)c2n1
InChIInChI=1S/C25H26N6OS/c1-15-8-9-20-17(12-15)18-13-29(2)11-10-21(18)31(20)22(32)14-33-25-26-24-23(27-28-25)16-6-4-5-7-19(16)30(24)3/h4-9,12,18,21H,10-11,13-14H2,1-3H3
InChIKeyDFYVCPBYRSUYRV-UHFFFAOYSA-N
XLogP3.75
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 124771666
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853
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-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 6404364
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 6404375
3-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-oxopropanenitrile
CID 125420413
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256
N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813192
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 3173725
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-1-one
CID 23276121

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)CSc1nnc2c3ccccc3n(C)c2n1.
What is the InChIKey of 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?
The InChIKey is DFYVCPBYRSUYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-15-8-9-20-17(12-15)18-13-29(2)11-10-21(18)31(20)22(32)14-33-25-26-24-23(27-28-25)16-6-4-5-7-19(16)30(24)3/h4-9,12,18,21H,10-11,13-14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 458.59 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16762717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).