methyl 4-[[2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate

C22H24N6O4 — CID 1157286

IUPACmethyl 4-[[2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccc(CN4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C22H24N6O4/c1-31-22(30)18-6-8-19(9-7-18)23-20(29)15-28-25-21(24-26-28)17-4-2-16(3-5-17)14-27-10-12-32-13-11-27/h2-9H,10-15H2,1H3,(H,23,29)
InChIKeyPLNZBOVIEWBJDN-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.60
Rot. Bonds7

About methyl 4-[[2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate

methyl 4-[[2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate (PubChem CID 1157286) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is methyl 4-[[2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate
PubChem CID1157286
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Namemethyl 4-[[2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccc(CN4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C22H24N6O4/c1-31-22(30)18-6-8-19(9-7-18)23-20(29)15-28-25-21(24-26-28)17-4-2-16(3-5-17)14-27-10-12-32-13-11-27/h2-9H,10-15H2,1H3,(H,23,29)
InChIKeyPLNZBOVIEWBJDN-UHFFFAOYSA-N
XLogP1.60
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate (CID 1157286) is methyl 4-[[2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccc(CN4CCOCC4)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate?
The InChIKey is PLNZBOVIEWBJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-31-22(30)18-6-8-19(9-7-18)23-20(29)15-28-25-21(24-26-28)17-4-2-16(3-5-17)14-27-10-12-32-13-11-27/h2-9H,10-15H2,1H3,(H,23,29).
What are the key properties of methyl 4-[[2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate?
methyl 4-[[2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate has a molecular weight of 436.47 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 1157286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).