methyl 3-cyano-2-(ethylcarbamoylamino)-5,6,7,8-tetrahydroquinoline-4-carboxylate

C15H18N4O3 — CID 542118

IUPACmethyl 3-cyano-2-(ethylcarbamoylamino)-5,6,7,8-tetrahydroquinoline-4-carboxylate
SMILESCCNC(=O)Nc1nc2c(c(C(=O)OC)c1C#N)CCCC2
InChIInChI=1S/C15H18N4O3/c1-3-17-15(21)19-13-10(8-16)12(14(20)22-2)9-6-4-5-7-11(9)18-13/h3-7H2,1-2H3,(H2,17,18,19,21)
InChIKeyKJLRSAMVWOMELA-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.76
Rot. Bonds3

About methyl 3-cyano-2-(ethylcarbamoylamino)-5,6,7,8-tetrahydroquinoline-4-carboxylate

methyl 3-cyano-2-(ethylcarbamoylamino)-5,6,7,8-tetrahydroquinoline-4-carboxylate (PubChem CID 542118) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 3-cyano-2-(ethylcarbamoylamino)-5,6,7,8-tetrahydroquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-2-(ethylcarbamoylamino)-5,6,7,8-tetrahydroquinoline-4-carboxylate
PubChem CID542118
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Namemethyl 3-cyano-2-(ethylcarbamoylamino)-5,6,7,8-tetrahydroquinoline-4-carboxylate
SMILESCCNC(=O)Nc1nc2c(c(C(=O)OC)c1C#N)CCCC2
InChIInChI=1S/C15H18N4O3/c1-3-17-15(21)19-13-10(8-16)12(14(20)22-2)9-6-4-5-7-11(9)18-13/h3-7H2,1-2H3,(H2,17,18,19,21)
InChIKeyKJLRSAMVWOMELA-UHFFFAOYSA-N
XLogP1.76
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylic acid methyl ester
CID 612226
Methyl 6-methyl-3-cyano-2-(3-ethylureido)-pyridine-4-carboxylate
CID 129750106
methyl 3-cyano-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate
CID 5470111
2-Amino-3-cyano-5,6-tetramethyleneisonicotinic acid
CID 82393504
Methyl 5,6-dimethyl-3-cyano-2-(3-ethylureido)-pyridine-4-carboxylate
CID 129749874
Methyl 5,6-trimethylene-2-(3-phenylureido)-3-cyanopyridine-4-carboxylate
CID 129750267
Methyl 5,6-tetramethylene-2-(3-phenylureido)-3-cyanopyridine-4-carboxylate
CID 129750342
Methyl 5,6-trimethylene-3-cyano-2-(3-ethyl-ureido)-pyridine-4-carboxylate
CID 129750581
Methyl 3-cyano-2-((3-ethoxy-1-methyl-3-oxo-1-propenyl)amino)-5,6,7,8-tetrahydro-4-quinolinecarboxylate
CID 5932315
Methyl 3-(2-amino-6-butyryl-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)benzoate
CID 56916876
Methyl 2-formamidoquinoline-4-carboxylate
CID 172578124
Methyl 3-cyano-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-5,6,7,8-tetrahydroquinoline-4-carboxylate
CID 394329

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-(ethylcarbamoylamino)-5,6,7,8-tetrahydroquinoline-4-carboxylate?
The IUPAC name of methyl 3-cyano-2-(ethylcarbamoylamino)-5,6,7,8-tetrahydroquinoline-4-carboxylate (CID 542118) is methyl 3-cyano-2-(ethylcarbamoylamino)-5,6,7,8-tetrahydroquinoline-4-carboxylate.
What is the SMILES notation for methyl 3-cyano-2-(ethylcarbamoylamino)-5,6,7,8-tetrahydroquinoline-4-carboxylate?
The canonical SMILES for methyl 3-cyano-2-(ethylcarbamoylamino)-5,6,7,8-tetrahydroquinoline-4-carboxylate is CCNC(=O)Nc1nc2c(c(C(=O)OC)c1C#N)CCCC2.
What is the InChIKey of methyl 3-cyano-2-(ethylcarbamoylamino)-5,6,7,8-tetrahydroquinoline-4-carboxylate?
The InChIKey is KJLRSAMVWOMELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-3-17-15(21)19-13-10(8-16)12(14(20)22-2)9-6-4-5-7-11(9)18-13/h3-7H2,1-2H3,(H2,17,18,19,21).
What are the key properties of methyl 3-cyano-2-(ethylcarbamoylamino)-5,6,7,8-tetrahydroquinoline-4-carboxylate?
methyl 3-cyano-2-(ethylcarbamoylamino)-5,6,7,8-tetrahydroquinoline-4-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-(ethylcarbamoylamino)-5,6,7,8-tetrahydroquinoline-4-carboxylate is sourced from PubChem (CID 542118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).