tert-butyl 2-[6-[[4-methoxy-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate

C22H25N7O4 — CID 160953940

IUPACtert-butyl 2-[6-[[4-methoxy-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate
SMILESCOc1cccc2c1nc(OCc1cccc(CC(=O)OC(C)(C)C)n1)n2-c1nnnn1C
InChIInChI=1S/C22H25N7O4/c1-22(2,3)33-18(30)12-14-8-6-9-15(23-14)13-32-21-24-19-16(10-7-11-17(19)31-5)29(21)20-25-26-27-28(20)4/h6-11H,12-13H2,1-5H3
InChIKeyNWPINDJPDQZLBX-UHFFFAOYSA-N
MW451.49 g/mol
LogP2.42
Rot. Bonds7

About tert-butyl 2-[6-[[4-methoxy-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate

tert-butyl 2-[6-[[4-methoxy-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate (PubChem CID 160953940) has the molecular formula C22H25N7O4 and a molecular weight of 451.49 g/mol. Its IUPAC name is tert-butyl 2-[6-[[4-methoxy-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[[4-methoxy-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate
PubChem CID160953940
Molecular FormulaC22H25N7O4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC Nametert-butyl 2-[6-[[4-methoxy-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate
SMILESCOc1cccc2c1nc(OCc1cccc(CC(=O)OC(C)(C)C)n1)n2-c1nnnn1C
InChIInChI=1S/C22H25N7O4/c1-22(2,3)33-18(30)12-14-8-6-9-15(23-14)13-32-21-24-19-16(10-7-11-17(19)31-5)29(21)20-25-26-27-28(20)4/h6-11H,12-13H2,1-5H3
InChIKeyNWPINDJPDQZLBX-UHFFFAOYSA-N
XLogP2.42
TPSA119.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[[4-methoxy-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[6-[[4-methoxy-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate (CID 160953940) is tert-butyl 2-[6-[[4-methoxy-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[[4-methoxy-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[6-[[4-methoxy-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate is COc1cccc2c1nc(OCc1cccc(CC(=O)OC(C)(C)C)n1)n2-c1nnnn1C.
What is the InChIKey of tert-butyl 2-[6-[[4-methoxy-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate?
The InChIKey is NWPINDJPDQZLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4/c1-22(2,3)33-18(30)12-14-8-6-9-15(23-14)13-32-21-24-19-16(10-7-11-17(19)31-5)29(21)20-25-26-27-28(20)4/h6-11H,12-13H2,1-5H3.
What are the key properties of tert-butyl 2-[6-[[4-methoxy-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate?
tert-butyl 2-[6-[[4-methoxy-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate has a molecular weight of 451.49 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[[4-methoxy-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate is sourced from PubChem (CID 160953940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).