ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate

C26H30N6O4 — CID 644819

IUPACethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C26H30N6O4/c1-5-36-24(33)16-32-23(28-29-30-32)15-31(13-19-6-8-22(35-4)9-7-19)14-21-12-20-11-17(2)10-18(3)25(20)27-26(21)34/h6-12H,5,13-16H2,1-4H3,(H,27,34)
InChIKeyRIYPLBSWURLYAK-UHFFFAOYSA-N
MW490.56 g/mol
LogP2.91
Rot. Bonds10

About ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate

ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate (PubChem CID 644819) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate
PubChem CID644819
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Nameethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C26H30N6O4/c1-5-36-24(33)16-32-23(28-29-30-32)15-31(13-19-6-8-22(35-4)9-7-19)14-21-12-20-11-17(2)10-18(3)25(20)27-26(21)34/h6-12H,5,13-16H2,1-4H3,(H,27,34)
InChIKeyRIYPLBSWURLYAK-UHFFFAOYSA-N
XLogP2.91
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate (CID 644819) is ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O.
What is the InChIKey of ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate?
The InChIKey is RIYPLBSWURLYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-5-36-24(33)16-32-23(28-29-30-32)15-31(13-19-6-8-22(35-4)9-7-19)14-21-12-20-11-17(2)10-18(3)25(20)27-26(21)34/h6-12H,5,13-16H2,1-4H3,(H,27,34).
What are the key properties of ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate has a molecular weight of 490.56 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 644819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).