methyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate

C23H25N3O3S — CID 23914716

IUPACmethyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1nc2c(cc1C#N)CCCCCC2
InChIInChI=1S/C23H25N3O3S/c1-15(21(27)25-20-12-8-7-10-18(20)23(28)29-2)30-22-17(14-24)13-16-9-5-3-4-6-11-19(16)26-22/h7-8,10,12-13,15H,3-6,9,11H2,1-2H3,(H,25,27)
InChIKeyWYZSLBQWWHLOFF-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.52
Rot. Bonds5

About methyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate

methyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate (PubChem CID 23914716) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is methyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate
PubChem CID23914716
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Namemethyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1nc2c(cc1C#N)CCCCCC2
InChIInChI=1S/C23H25N3O3S/c1-15(21(27)25-20-12-8-7-10-18(20)23(28)29-2)30-22-17(14-24)13-16-9-5-3-4-6-11-19(16)26-22/h7-8,10,12-13,15H,3-6,9,11H2,1-2H3,(H,25,27)
InChIKeyWYZSLBQWWHLOFF-UHFFFAOYSA-N
XLogP4.52
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate 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

2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 23830479
methyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate
CID 23886637
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23772486
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23970565
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 23886612
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)propanamide
CID 23998374
(2R)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 97310540
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23858829
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 23914700
4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23830489
3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23801727
4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzamide
CID 23743394

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate?
The IUPAC name of methyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate (CID 23914716) is methyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate?
The canonical SMILES for methyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)Sc1nc2c(cc1C#N)CCCCCC2.
What is the InChIKey of methyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate?
The InChIKey is WYZSLBQWWHLOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15(21(27)25-20-12-8-7-10-18(20)23(28)29-2)30-22-17(14-24)13-16-9-5-3-4-6-11-19(16)26-22/h7-8,10,12-13,15H,3-6,9,11H2,1-2H3,(H,25,27).
What are the key properties of methyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate?
methyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate has a molecular weight of 423.54 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 23914716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).