methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate

C29H32N2O6 — CID 171649202

IUPACmethyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)OCO2)c1cnc2ccc(OCC(=O)NC3CCCCCC3)cc2c1
InChIInChI=1S/C29H32N2O6/c1-34-29(33)15-24(19-8-11-26-27(14-19)37-18-36-26)21-12-20-13-23(9-10-25(20)30-16-21)35-17-28(32)31-22-6-4-2-3-5-7-22/h8-14,16,22,24H,2-7,15,17-18H2,1H3,(H,31,32)
InChIKeyVNNNKVKGSUUWIW-UHFFFAOYSA-N
MW504.58 g/mol
LogP4.88
Rot. Bonds8

About methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate

methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate (PubChem CID 171649202) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate
PubChem CID171649202
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Namemethyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)OCO2)c1cnc2ccc(OCC(=O)NC3CCCCCC3)cc2c1
InChIInChI=1S/C29H32N2O6/c1-34-29(33)15-24(19-8-11-26-27(14-19)37-18-36-26)21-12-20-13-23(9-10-25(20)30-16-21)35-17-28(32)31-22-6-4-2-3-5-7-22/h8-14,16,22,24H,2-7,15,17-18H2,1H3,(H,31,32)
InChIKeyVNNNKVKGSUUWIW-UHFFFAOYSA-N
XLogP4.88
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate with MolForge

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Related Compounds

methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate
CID 171649231
methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate
CID 171649075
(3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 176514195
methyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate
CID 171649043
methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate
CID 171649015
3-(1,3-benzodioxol-5-yl)-3-[6-(2-oxoethoxy)quinolin-3-yl]propanoic acid
CID 171649071
3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 171649053
methyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate
CID 171648975
3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid
CID 171649147
2-[4-(1-aminoethyl)phenoxy]-N-cyclopentylacetamide
CID 43186036
methyl 3-(1,3-benzodioxol-5-yl)-3-[4-[1-(1,3-benzodioxol-5-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 102564684
[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2370567

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate (CID 171649202) is methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate is COC(=O)CC(c1ccc2c(c1)OCO2)c1cnc2ccc(OCC(=O)NC3CCCCCC3)cc2c1.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate?
The InChIKey is VNNNKVKGSUUWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-34-29(33)15-24(19-8-11-26-27(14-19)37-18-36-26)21-12-20-13-23(9-10-25(20)30-16-21)35-17-28(32)31-22-6-4-2-3-5-7-22/h8-14,16,22,24H,2-7,15,17-18H2,1H3,(H,31,32).
What are the key properties of methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate?
methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate has a molecular weight of 504.58 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate is sourced from PubChem (CID 171649202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).