ethyl 2-[5-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate

C24H28N6O3S — CID 649403

IUPACethyl 2-[5-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1C(CC)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C24H28N6O3S/c1-4-21(23-26-27-28-30(23)15-22(31)33-5-2)29(14-19-7-6-10-34-19)13-18-12-17-11-16(3)8-9-20(17)25-24(18)32/h6-12,21H,4-5,13-15H2,1-3H3,(H,25,32)
InChIKeyWPNFDWYFZRJCME-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.60
Rot. Bonds10

About ethyl 2-[5-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate

ethyl 2-[5-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate (PubChem CID 649403) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl 2-[5-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate
PubChem CID649403
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Nameethyl 2-[5-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1C(CC)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C24H28N6O3S/c1-4-21(23-26-27-28-30(23)15-22(31)33-5-2)29(14-19-7-6-10-34-19)13-18-12-17-11-16(3)8-9-20(17)25-24(18)32/h6-12,21H,4-5,13-15H2,1-3H3,(H,25,32)
InChIKeyWPNFDWYFZRJCME-UHFFFAOYSA-N
XLogP3.60
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[5-[1-[(6-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

7-Methyl-3-({[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-ylmethyl]-thiophen-2-ylmethyl-amino}-methyl)-1H-quinolin-2-one
CID 644918
3-({[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-2-methyl-propyl]-thiophen-2-ylmethyl-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 648964
6-Methyl-3-({[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-ylmethyl]-thiophen-2-ylmethyl-amino}-methyl)-1H-quinolin-2-one
CID 649550
7,8-Dimethyl-3-({[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-ylmethyl]-thiophen-2-ylmethyl-amino}-methyl)-1H-quinolin-2-one
CID 654214
(5-{[Benzyl-(6-ethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-amino]-methyl}-tetrazol-1-yl)-acetic acid ethyl ester
CID 655748
6,7-Dimethyl-3-({[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-ylmethyl]-thiophen-2-ylmethyl-amino}-methyl)-1H-quinolin-2-one
CID 644586
6-methyl-3-[[[1-(phenylmethyl)-5-tetrazolyl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 646682
5,7-Dimethyl-3-({[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-ylmethyl]-thiophen-2-ylmethyl-amino}-methyl)-1H-quinolin-2-one
CID 647031
3-({[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-cyclopentyl]-thiophen-2-ylmethyl-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 649975
3-({[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-propyl]-thiophen-2-ylmethyl-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 653699
3-({[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-propyl]-thiophen-2-ylmethyl-amino}-methyl)-6-methyl-1H-quinolin-2-one
CID 654769
3-{[(1-Benzyl-1H-tetrazol-5-ylmethyl)-thiophen-2-ylmethyl-amino]-methyl}-8-methyl-1H-quinolin-2-one
CID 655818

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate (CID 649403) is ethyl 2-[5-[1-[(6-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-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1C(CC)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of ethyl 2-[5-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate?
The InChIKey is WPNFDWYFZRJCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-4-21(23-26-27-28-30(23)15-22(31)33-5-2)29(14-19-7-6-10-34-19)13-18-12-17-11-16(3)8-9-20(17)25-24(18)32/h6-12,21H,4-5,13-15H2,1-3H3,(H,25,32).
What are the key properties of ethyl 2-[5-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate has a molecular weight of 480.59 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 649403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).