(3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane

C22H33N5O3S — CID 158111135

IUPAC(3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane
SMILESCOc1cc2nc(NCCCCCC(=O)[C@@H](O)C(C)C)c3nnc(C)n3c2cc1C.S
InChIInChI=1S/C22H31N5O3.H2S/c1-13(2)20(29)18(28)9-7-6-8-10-23-21-22-26-25-15(4)27(22)17-11-14(3)19(30-5)12-16(17)24-21;/h11-13,20,29H,6-10H2,1-5H3,(H,23,24);1H2/t20-;/m0./s1
InChIKeyFQLGNNVUWVYIQU-BDQAORGHSA-N
MW447.61 g/mol
LogP3.57
Rot. Bonds10

About (3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane

(3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane (PubChem CID 158111135) has the molecular formula C22H33N5O3S and a molecular weight of 447.61 g/mol. Its IUPAC name is (3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane.

Molecular Properties

Compound Name(3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane
PubChem CID158111135
Molecular FormulaC22H33N5O3S
Molecular Weight447.61 g/mol
Exact Mass447.23
IUPAC Name(3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane
SMILESCOc1cc2nc(NCCCCCC(=O)[C@@H](O)C(C)C)c3nnc(C)n3c2cc1C.S
InChIInChI=1S/C22H31N5O3.H2S/c1-13(2)20(29)18(28)9-7-6-8-10-23-21-22-26-25-15(4)27(22)17-11-14(3)19(30-5)12-16(17)24-21;/h11-13,20,29H,6-10H2,1-5H3,(H,23,24);1H2/t20-;/m0./s1
InChIKeyFQLGNNVUWVYIQU-BDQAORGHSA-N
XLogP3.57
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane 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

(3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one
CID 158548971
(2S)-N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-hydroxy-3-methylbutanamide
CID 135276126
(3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one
CID 162011918
tert-butyl N-[4-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
CID 135276476
propan-2-yl N-[5-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate
CID 142746057
1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one
CID 158779025
N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
CID 142746152
4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid
CID 146314846
N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen
CID 142406652
N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide
CID 146342092
propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 158431770
2-methyl-9-[[1-methyl-8-(4-methyl-2-oxopentyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]nonan-4-one
CID 159824289

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane?
The IUPAC name of (3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane (CID 158111135) is (3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane.
What is the SMILES notation for (3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane?
The canonical SMILES for (3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane is COc1cc2nc(NCCCCCC(=O)[C@@H](O)C(C)C)c3nnc(C)n3c2cc1C.S.
What is the InChIKey of (3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane?
The InChIKey is FQLGNNVUWVYIQU-BDQAORGHSA-N. The full InChI is InChI=1S/C22H31N5O3.H2S/c1-13(2)20(29)18(28)9-7-6-8-10-23-21-22-26-25-15(4)27(22)17-11-14(3)19(30-5)12-16(17)24-21;/h11-13,20,29H,6-10H2,1-5H3,(H,23,24);1H2/t20-;/m0./s1.
What are the key properties of (3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane?
(3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane has a molecular weight of 447.61 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-9-[(7-methoxy-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-2-methylnonan-4-one;sulfane is sourced from PubChem (CID 158111135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).