ethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate

C16H20N4O3 — CID 166059011

IUPACethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESC=CC[C@H]1[C@@H](C(=O)OCC)Nc2ccc(OC)cc2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C16H20N4O3/c1-4-6-11-14(19-20-17)12-9-10(22-3)7-8-13(12)18-15(11)16(21)23-5-2/h4,7-9,11,14-15,18H,1,5-6H2,2-3H3/t11-,14-,15+/m1/s1
InChIKeyXVSXGOZVWPBZKH-DFBGVHRSSA-N
MW316.36 g/mol
LogP3.60
Rot. Bonds6

About ethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate

ethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate (PubChem CID 166059011) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
PubChem CID166059011
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nameethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESC=CC[C@H]1[C@@H](C(=O)OCC)Nc2ccc(OC)cc2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C16H20N4O3/c1-4-6-11-14(19-20-17)12-9-10(22-3)7-8-13(12)18-15(11)16(21)23-5-2/h4,7-9,11,14-15,18H,1,5-6H2,2-3H3/t11-,14-,15+/m1/s1
InChIKeyXVSXGOZVWPBZKH-DFBGVHRSSA-N
XLogP3.60
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate with MolForge

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Related Compounds

ethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 175824134
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CID 102150650
ethyl (2S)-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate;prop-2-yn-1-ol
CID 166139136
ethyl (3R)-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 166139289
ethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 166058978
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CID 132522989
ethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate
CID 174752284
[(1S)-2-ethoxy-2-oxo-1-phenylethyl] (3aR,4S,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 101111310
ethyl 3-[(3R)-5-methoxy-2,3-dihydro-1H-indol-3-yl]propanoate
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CID 3288610
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate (CID 166059011) is ethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate is C=CC[C@H]1[C@@H](C(=O)OCC)Nc2ccc(OC)cc2[C@@H]1N=[N+]=[N-].
What is the InChIKey of ethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The InChIKey is XVSXGOZVWPBZKH-DFBGVHRSSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-4-6-11-14(19-20-17)12-9-10(22-3)7-8-13(12)18-15(11)16(21)23-5-2/h4,7-9,11,14-15,18H,1,5-6H2,2-3H3/t11-,14-,15+/m1/s1.
What are the key properties of ethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate?
ethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4R)-4-azido-6-methoxy-3-prop-2-enyl-1,2,3,4-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 166059011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).