(4aS,8aS)-5-ethyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;(Z)-but-2-enedioic acid

C16H23N3O5 — CID 67935802

IUPAC(4aS,8aS)-5-ethyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;(Z)-but-2-enedioic acid
SMILESCCN1CCC[C@H]2Cc3nc(N)oc3C[C@@H]21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H19N3O.C4H4O4/c1-2-15-5-3-4-8-6-9-11(7-10(8)15)16-12(13)14-9;5-3(6)1-2-4(7)8/h8,10H,2-7H2,1H3,(H2,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1-/t8-,10-;/m0./s1
InChIKeyZFERHJAEBQXHQB-CYRDUKBHSA-N
MW337.38 g/mol
LogP1.17
Rot. Bonds3

About (4aS,8aS)-5-ethyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;(Z)-but-2-enedioic acid

(4aS,8aS)-5-ethyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;(Z)-but-2-enedioic acid (PubChem CID 67935802) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is (4aS,8aS)-5-ethyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name(4aS,8aS)-5-ethyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;(Z)-but-2-enedioic acid
PubChem CID67935802
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name(4aS,8aS)-5-ethyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;(Z)-but-2-enedioic acid
SMILESCCN1CCC[C@H]2Cc3nc(N)oc3C[C@@H]21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H19N3O.C4H4O4/c1-2-15-5-3-4-8-6-9-11(7-10(8)15)16-12(13)14-9;5-3(6)1-2-4(7)8/h8,10H,2-7H2,1H3,(H2,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1-/t8-,10-;/m0./s1
InChIKeyZFERHJAEBQXHQB-CYRDUKBHSA-N
XLogP1.17
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aS,8aS)-5-ethyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;(Z)-but-2-enedioic acid 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

(4aR,8aR)-5-methyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;dihydrochloride
CID 67935687
(4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid
CID 67935624
(5aR,9aR)-N,N,6-triethyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-2-amine
CID 57094492
(5aS,9aS)-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinolin-2-amine
CID 18640057
1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid
CID 162327330
(4aR,8aR)-5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline
CID 70313944
ethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate
CID 169258608
acetic acid;(2S)-1-ethylpyrrolidine-2-carboxamide
CID 67308625
N-methyl-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinolin-2-amine
CID 14837425
(4aS,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinolin-2-one
CID 18607411
1-ethylpyrrolidine-2-carboxylic acid
CID 19371949
(E)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine
CID 50990468

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-5-ethyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;(Z)-but-2-enedioic acid?
The IUPAC name of (4aS,8aS)-5-ethyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;(Z)-but-2-enedioic acid (CID 67935802) is (4aS,8aS)-5-ethyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;(Z)-but-2-enedioic acid.
What is the SMILES notation for (4aS,8aS)-5-ethyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;(Z)-but-2-enedioic acid?
The canonical SMILES for (4aS,8aS)-5-ethyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;(Z)-but-2-enedioic acid is CCN1CCC[C@H]2Cc3nc(N)oc3C[C@@H]21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (4aS,8aS)-5-ethyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;(Z)-but-2-enedioic acid?
The InChIKey is ZFERHJAEBQXHQB-CYRDUKBHSA-N. The full InChI is InChI=1S/C12H19N3O.C4H4O4/c1-2-15-5-3-4-8-6-9-11(7-10(8)15)16-12(13)14-9;5-3(6)1-2-4(7)8/h8,10H,2-7H2,1H3,(H2,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1-/t8-,10-;/m0./s1.
What are the key properties of (4aS,8aS)-5-ethyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;(Z)-but-2-enedioic acid?
(4aS,8aS)-5-ethyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;(Z)-but-2-enedioic acid has a molecular weight of 337.38 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-5-ethyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 67935802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).