ethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate

C16H25N3O2S — CID 56976830

IUPACethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate
SMILESCCCN1C[C@@H](C(=O)OCC)C[C@@H]2Cc3nc(N)sc3C[C@@H]21
InChIInChI=1S/C16H25N3O2S/c1-3-5-19-9-11(15(20)21-4-2)6-10-7-12-14(8-13(10)19)22-16(17)18-12/h10-11,13H,3-9H2,1-2H3,(H2,17,18)/t10-,11+,13+/m1/s1
InChIKeySFXILAYPJRDOTG-MDZLAQPJSA-N
MW323.46 g/mol
LogP2.10
Rot. Bonds4

About ethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate

ethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate (PubChem CID 56976830) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is ethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate
PubChem CID56976830
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Nameethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate
SMILESCCCN1C[C@@H](C(=O)OCC)C[C@@H]2Cc3nc(N)sc3C[C@@H]21
InChIInChI=1S/C16H25N3O2S/c1-3-5-19-9-11(15(20)21-4-2)6-10-7-12-14(8-13(10)19)22-16(17)18-12/h10-11,13H,3-9H2,1-2H3,(H2,17,18)/t10-,11+,13+/m1/s1
InChIKeySFXILAYPJRDOTG-MDZLAQPJSA-N
XLogP2.10
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate?
The IUPAC name of ethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate (CID 56976830) is ethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate.
What is the SMILES notation for ethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate?
The canonical SMILES for ethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate is CCCN1C[C@@H](C(=O)OCC)C[C@@H]2Cc3nc(N)sc3C[C@@H]21.
What is the InChIKey of ethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate?
The InChIKey is SFXILAYPJRDOTG-MDZLAQPJSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-3-5-19-9-11(15(20)21-4-2)6-10-7-12-14(8-13(10)19)22-16(17)18-12/h10-11,13H,3-9H2,1-2H3,(H2,17,18)/t10-,11+,13+/m1/s1.
What are the key properties of ethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate?
ethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate has a molecular weight of 323.46 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate is sourced from PubChem (CID 56976830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).