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

C25H28N6O3 — CID 655748

IUPACethyl 2-[5-[[benzyl-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1CN(Cc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O
InChIInChI=1S/C25H28N6O3/c1-3-18-10-11-22-20(12-18)13-21(25(33)26-22)15-30(14-19-8-6-5-7-9-19)16-23-27-28-29-31(23)17-24(32)34-4-2/h5-13H,3-4,14-17H2,1-2H3,(H,26,33)
InChIKeyNASXXXSLYNPCMT-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.84
Rot. Bonds10

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

ethyl 2-[5-[[benzyl-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate (PubChem CID 655748) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is ethyl 2-[5-[[benzyl-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[benzyl-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate
PubChem CID655748
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Nameethyl 2-[5-[[benzyl-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1CN(Cc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O
InChIInChI=1S/C25H28N6O3/c1-3-18-10-11-22-20(12-18)13-21(25(33)26-22)15-30(14-19-8-6-5-7-9-19)16-23-27-28-29-31(23)17-24(32)34-4-2/h5-13H,3-4,14-17H2,1-2H3,(H,26,33)
InChIKeyNASXXXSLYNPCMT-UHFFFAOYSA-N
XLogP2.84
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[5-[[benzyl-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

3-[[cyclopentyl-[[1-(phenylmethyl)-5-tetrazolyl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 644452
3-{(3,4-Dihydro-2H-quinolin-1-yl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-6-ethyl-1H-quinolin-2-one
CID 645431
(5-{1-[Cyclopentyl-(5,7-dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-amino]-2-methyl-propyl}-tetrazol-1-yl)-acetic acid ethyl ester
CID 645800
3-{[[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-(2-hydroxy-ethyl)-amino]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 645858
3-{[(1-Cyclohexyl-1H-tetrazol-5-ylmethyl)-(tetrahydro-furan-2-ylmethyl)-amino]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 645885
6-Methyl-3-{morpholin-4-yl-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-1H-quinolin-2-one
CID 646659
3-{[4-(2-Fluoro-phenyl)-piperazin-1-yl]-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-6,8-dimethyl-1H-quinolin-2-one
CID 646864
3-{[Cyclohexyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-methyl-1H-quinolin-2-one
CID 647067
6-Ethyl-3-{[4-(4-fluoro-phenyl)-piperazin-1-yl]-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-1H-quinolin-2-one
CID 647600
3-{[(1-Benzyl-1H-tetrazol-5-ylmethyl)-(2-hydroxy-ethyl)-amino]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 648352
3-[[[1-[(4-fluorophenyl)methyl]-5-tetrazolyl]methyl-(2-hydroxyethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 649334
6-Ethyl-3-[[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-(4-phenyl-piperazin-1-yl)-methyl]-1H-quinolin-2-one
CID 649350

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[benzyl-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[[benzyl-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate (CID 655748) is ethyl 2-[5-[[benzyl-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[benzyl-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[benzyl-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1CN(Cc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O.
What is the InChIKey of ethyl 2-[5-[[benzyl-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate?
The InChIKey is NASXXXSLYNPCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-3-18-10-11-22-20(12-18)13-21(25(33)26-22)15-30(14-19-8-6-5-7-9-19)16-23-27-28-29-31(23)17-24(32)34-4-2/h5-13H,3-4,14-17H2,1-2H3,(H,26,33).
What are the key properties of ethyl 2-[5-[[benzyl-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[[benzyl-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate has a molecular weight of 460.54 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[benzyl-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 655748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).