4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid

C15H24N2O3S — CID 82903113

IUPAC4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)C1CCC2CCCCC2N1
InChIInChI=1S/C15H24N2O3S/c18-14(17-7-8-21-9-13(17)15(19)20)12-6-5-10-3-1-2-4-11(10)16-12/h10-13,16H,1-9H2,(H,19,20)
InChIKeyAGMLLWGCQGJVOU-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.33
Rot. Bonds2

About 4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid

4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 82903113) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID82903113
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)C1CCC2CCCCC2N1
InChIInChI=1S/C15H24N2O3S/c18-14(17-7-8-21-9-13(17)15(19)20)12-6-5-10-3-1-2-4-11(10)16-12/h10-13,16H,1-9H2,(H,19,20)
InChIKeyAGMLLWGCQGJVOU-UHFFFAOYSA-N
XLogP1.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid with MolForge

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)piperidine-2-carboxylic acid
CID 66470788
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)pyrrolidine-2-carboxamide
CID 66470363
4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid
CID 82902215
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 66469594
1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3-hydroxypyrrolidin-1-yl)methanone
CID 66468992
4-(2-methylcyclopentanecarbonyl)thiomorpholine-3-carboxylic acid
CID 107175886
(4R)-3-[(2S,5S)-5-hydroxypyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 174580522
5-cyclopentylpyrrolidine-2-carboxylic acid
CID 55295140
4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 82900549
4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid
CID 78979955
1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(4-methylazepan-1-yl)methanone
CID 66468793
4-[2-(azetidin-3-yl)acetyl]thiomorpholine-3-carboxylic acid
CID 82904022

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid (CID 82903113) is 4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)C1CCC2CCCCC2N1.
What is the InChIKey of 4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is AGMLLWGCQGJVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c18-14(17-7-8-21-9-13(17)15(19)20)12-6-5-10-3-1-2-4-11(10)16-12/h10-13,16H,1-9H2,(H,19,20).
What are the key properties of 4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid?
4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 312.44 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82903113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).