methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate

C23H22N2O6 — CID 56698811

IUPACmethyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate
SMILESCCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C23H22N2O6/c1-3-25-12-16(21(26)15-10-19-20(11-18(15)25)31-13-30-19)22(27)24-17(23(28)29-2)9-14-7-5-4-6-8-14/h4-8,10-12,17H,3,9,13H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyUNZSFISGQNWTRB-KRWDZBQOSA-N
MW422.44 g/mol
LogP2.26
Rot. Bonds6

About methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate

methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate (PubChem CID 56698811) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate
PubChem CID56698811
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Namemethyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate
SMILESCCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C23H22N2O6/c1-3-25-12-16(21(26)15-10-19-20(11-18(15)25)31-13-30-19)22(27)24-17(23(28)29-2)9-14-7-5-4-6-8-14/h4-8,10-12,17H,3,9,13H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyUNZSFISGQNWTRB-KRWDZBQOSA-N
XLogP2.26
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate with MolForge

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Related Compounds

5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 51523205
methyl 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate
CID 78595997
methyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 14852082
methyl 2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-3-phenylpropanoate
CID 85081023
3-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoic acid
CID 8022644
5-ethyl-N-[1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 56737605
5-ethyl-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-oxopropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 73401839
5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 40854326
N-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 124648410
1-ethyl-7-[4-[(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 122186982
methyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate
CID 75769672
cyclohexylmethyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 143573658

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate (CID 56698811) is methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate is CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(=O)c2cc3c(cc21)OCO3.
What is the InChIKey of methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is UNZSFISGQNWTRB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-3-25-12-16(21(26)15-10-19-20(11-18(15)25)31-13-30-19)22(27)24-17(23(28)29-2)9-14-7-5-4-6-8-14/h4-8,10-12,17H,3,9,13H2,1-2H3,(H,24,27)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 422.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 56698811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).