ethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate

C25H30N6O3S — CID 3203030

IUPACethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1C(C(C)C)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C25H30N6O3S/c1-5-34-22(32)15-31-24(27-28-29-31)23(16(2)3)30(14-20-7-6-10-35-20)13-19-12-18-9-8-17(4)11-21(18)26-25(19)33/h6-12,16,23H,5,13-15H2,1-4H3,(H,26,33)
InChIKeyMAOKXZBXUPXDCT-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.85
Rot. Bonds10

About ethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate

ethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate (PubChem CID 3203030) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is ethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate
PubChem CID3203030
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Nameethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1C(C(C)C)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C25H30N6O3S/c1-5-34-22(32)15-31-24(27-28-29-31)23(16(2)3)30(14-20-7-6-10-35-20)13-19-12-18-9-8-17(4)11-21(18)26-25(19)33/h6-12,16,23H,5,13-15H2,1-4H3,(H,26,33)
InChIKeyMAOKXZBXUPXDCT-UHFFFAOYSA-N
XLogP3.85
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate with MolForge

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Related Compounds

3-[[[1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203055
ethyl 2-[5-[1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate
CID 645062
ethyl 2-[5-[(1S)-1-[(4-fluorophenyl)methyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate
CID 1438138
7-methoxy-3-[[[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1436409
ethyl 2-[5-[2-methyl-1-[2-(2-methylphenyl)ethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]propyl]tetrazol-1-yl]acetate
CID 3204347
ethyl 2-[5-[1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate
CID 3204311
7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1464628
6,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3203214
6,7-dimethyl-3-[[[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1436554
ethyl 2-[5-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methylphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate
CID 3200844
ethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate
CID 3203496
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1436489

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate (CID 3203030) is ethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1C(C(C)C)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O.
What is the InChIKey of ethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate?
The InChIKey is MAOKXZBXUPXDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-5-34-22(32)15-31-24(27-28-29-31)23(16(2)3)30(14-20-7-6-10-35-20)13-19-12-18-9-8-17(4)11-21(18)26-25(19)33/h6-12,16,23H,5,13-15H2,1-4H3,(H,26,33).
What are the key properties of ethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate has a molecular weight of 494.62 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 3203030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).