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

C24H28N6O4S — CID 645062

IUPACethyl 2-[5-[1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1C(CC)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O
InChIInChI=1S/C24H28N6O4S/c1-4-21(23-26-27-28-30(23)15-22(31)34-5-2)29(14-19-7-6-10-35-19)13-17-11-16-8-9-18(33-3)12-20(16)25-24(17)32/h6-12,21H,4-5,13-15H2,1-3H3,(H,25,32)
InChIKeyRJEQBFZWYDOIBL-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.30
Rot. Bonds11

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

ethyl 2-[5-[1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate (PubChem CID 645062) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is ethyl 2-[5-[1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate
PubChem CID645062
Molecular FormulaC24H28N6O4S
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC Nameethyl 2-[5-[1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1C(CC)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O
InChIInChI=1S/C24H28N6O4S/c1-4-21(23-26-27-28-30(23)15-22(31)34-5-2)29(14-19-7-6-10-35-19)13-17-11-16-8-9-18(33-3)12-20(16)25-24(17)32/h6-12,21H,4-5,13-15H2,1-3H3,(H,25,32)
InChIKeyRJEQBFZWYDOIBL-UHFFFAOYSA-N
XLogP3.30
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1465204
ethyl 2-[5-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methylphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate
CID 3200844
7-methyl-3-[[[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1464628
3-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464944
3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3199674
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
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199395
3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464556
ethyl 2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate
CID 1171562
3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3199789
3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199483

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate (CID 645062) is ethyl 2-[5-[1-[(7-methoxy-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-[1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1C(CC)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O.
What is the InChIKey of ethyl 2-[5-[1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate?
The InChIKey is RJEQBFZWYDOIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S/c1-4-21(23-26-27-28-30(23)15-22(31)34-5-2)29(14-19-7-6-10-35-19)13-17-11-16-8-9-18(33-3)12-20(16)25-24(17)32/h6-12,21H,4-5,13-15H2,1-3H3,(H,25,32).
What are the key properties of ethyl 2-[5-[1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate has a molecular weight of 496.59 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 645062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).