1-[5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone

C27H27N5O2 — CID 19771826

IUPAC1-[5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone
SMILESCCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)c(C(C)=O)c2)c2c(n1)CCCC2
InChIInChI=1S/C27H27N5O2/c1-3-19-15-26(23-10-6-7-11-25(23)28-19)34-16-18-12-13-21(24(14-18)17(2)33)20-8-4-5-9-22(20)27-29-31-32-30-27/h4-5,8-9,12-15H,3,6-7,10-11,16H2,1-2H3,(H,29,30,31,32)
InChIKeyFJZQPOHKUMBTTB-UHFFFAOYSA-N
MW453.55 g/mol
LogP5.15
Rot. Bonds7

About 1-[5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone

1-[5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone (PubChem CID 19771826) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-[5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone
PubChem CID19771826
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name1-[5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone
SMILESCCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)c(C(C)=O)c2)c2c(n1)CCCC2
InChIInChI=1S/C27H27N5O2/c1-3-19-15-26(23-10-6-7-11-25(23)28-19)34-16-18-12-13-21(24(14-18)17(2)33)20-8-4-5-9-22(20)27-29-31-32-30-27/h4-5,8-9,12-15H,3,6-7,10-11,16H2,1-2H3,(H,29,30,31,32)
InChIKeyFJZQPOHKUMBTTB-UHFFFAOYSA-N
XLogP5.15
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone?
The IUPAC name of 1-[5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone (CID 19771826) is 1-[5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone?
The canonical SMILES for 1-[5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone is CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)c(C(C)=O)c2)c2c(n1)CCCC2.
What is the InChIKey of 1-[5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone?
The InChIKey is FJZQPOHKUMBTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-3-19-15-26(23-10-6-7-11-25(23)28-19)34-16-18-12-13-21(24(14-18)17(2)33)20-8-4-5-9-22(20)27-29-31-32-30-27/h4-5,8-9,12-15H,3,6-7,10-11,16H2,1-2H3,(H,29,30,31,32).
What are the key properties of 1-[5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone?
1-[5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone has a molecular weight of 453.55 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone is sourced from PubChem (CID 19771826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).