methyl 3-cyano-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate

C18H21N3O4 — CID 5470111

IUPACmethyl 3-cyano-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate
SMILESCCOC(=O)/C=C(/C)Nc1nc2c(c(C(=O)OC)c1C#N)CCCC2
InChIInChI=1S/C18H21N3O4/c1-4-25-15(22)9-11(2)20-17-13(10-19)16(18(23)24-3)12-7-5-6-8-14(12)21-17/h9H,4-8H2,1-3H3,(H,20,21)/b11-9-
InChIKeyXWIFDPIQTOKPPN-LUAWRHEFSA-N
MW343.38 g/mol
LogP2.50
Rot. Bonds5

About methyl 3-cyano-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate

methyl 3-cyano-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate (PubChem CID 5470111) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 3-cyano-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate
PubChem CID5470111
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl 3-cyano-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate
SMILESCCOC(=O)/C=C(/C)Nc1nc2c(c(C(=O)OC)c1C#N)CCCC2
InChIInChI=1S/C18H21N3O4/c1-4-25-15(22)9-11(2)20-17-13(10-19)16(18(23)24-3)12-7-5-6-8-14(12)21-17/h9H,4-8H2,1-3H3,(H,20,21)/b11-9-
InChIKeyXWIFDPIQTOKPPN-LUAWRHEFSA-N
XLogP2.50
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate?
The IUPAC name of methyl 3-cyano-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate (CID 5470111) is methyl 3-cyano-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate.
What is the SMILES notation for methyl 3-cyano-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate?
The canonical SMILES for methyl 3-cyano-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate is CCOC(=O)/C=C(/C)Nc1nc2c(c(C(=O)OC)c1C#N)CCCC2.
What is the InChIKey of methyl 3-cyano-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate?
The InChIKey is XWIFDPIQTOKPPN-LUAWRHEFSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-4-25-15(22)9-11(2)20-17-13(10-19)16(18(23)24-3)12-7-5-6-8-14(12)21-17/h9H,4-8H2,1-3H3,(H,20,21)/b11-9-.
What are the key properties of methyl 3-cyano-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate?
methyl 3-cyano-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate is sourced from PubChem (CID 5470111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).