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

C22H28N6O5 — CID 1171565

IUPACethyl 2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1CN(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1
InChIInChI=1S/C22H28N6O5/c1-3-32-21(29)14-28-20(24-25-26-28)13-27(12-18-5-4-8-33-18)11-16-9-15-6-7-17(31-2)10-19(15)23-22(16)30/h6-7,9-10,18H,3-5,8,11-14H2,1-2H3,(H,23,30)/t18-/m0/s1
InChIKeyGRSZPNRTLXEAFG-SFHVURJKSA-N
MW456.50 g/mol
LogP1.27
Rot. Bonds10

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

ethyl 2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]tetrazol-1-yl]acetate (PubChem CID 1171565) has the molecular formula C22H28N6O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]tetrazol-1-yl]acetate
PubChem CID1171565
Molecular FormulaC22H28N6O5
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Nameethyl 2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1CN(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1
InChIInChI=1S/C22H28N6O5/c1-3-32-21(29)14-28-20(24-25-26-28)13-27(12-18-5-4-8-33-18)11-16-9-15-6-7-17(31-2)10-19(15)23-22(16)30/h6-7,9-10,18H,3-5,8,11-14H2,1-2H3,(H,23,30)/t18-/m0/s1
InChIKeyGRSZPNRTLXEAFG-SFHVURJKSA-N
XLogP1.27
TPSA124.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

ethyl 2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate
CID 1171562
ethyl 2-[5-[[cyclopentyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate
CID 1171569
ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate
CID 1464384
3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170811
7-methoxy-3-[[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1171536
6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1073177
3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1463977
ethyl 2-[5-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate
CID 1464240
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3186321
3-[[cyclohexyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 1171532
6-methoxy-3-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 656258
ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate
CID 1171668

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]tetrazol-1-yl]acetate (CID 1171565) is ethyl 2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1CN(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1.
What is the InChIKey of ethyl 2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]tetrazol-1-yl]acetate?
The InChIKey is GRSZPNRTLXEAFG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N6O5/c1-3-32-21(29)14-28-20(24-25-26-28)13-27(12-18-5-4-8-33-18)11-16-9-15-6-7-17(31-2)10-19(15)23-22(16)30/h6-7,9-10,18H,3-5,8,11-14H2,1-2H3,(H,23,30)/t18-/m0/s1.
What are the key properties of ethyl 2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]tetrazol-1-yl]acetate has a molecular weight of 456.50 g/mol, XLogP of 1.27, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 1171565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).