5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one

C28H21N5O2 — CID 10344188

IUPAC5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
SMILESCCc1cc(OCc2ccc3c(-c4nn[nH]n4)cc4ccccc4c(=O)c3c2)c2ccccc2n1
InChIInChI=1S/C28H21N5O2/c1-2-19-15-26(22-9-5-6-10-25(22)29-19)35-16-17-11-12-21-23(13-17)27(34)20-8-4-3-7-18(20)14-24(21)28-30-32-33-31-28/h3-15H,2,16H2,1H3,(H,30,31,32,33)
InChIKeyGDFGNZJGLCDDQX-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.22
Rot. Bonds5

About 5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one

5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one (PubChem CID 10344188) has the molecular formula C28H21N5O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one.

Molecular Properties

Compound Name5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
PubChem CID10344188
Molecular FormulaC28H21N5O2
Molecular Weight459.51 g/mol
Exact Mass459.17
IUPAC Name5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
SMILESCCc1cc(OCc2ccc3c(-c4nn[nH]n4)cc4ccccc4c(=O)c3c2)c2ccccc2n1
InChIInChI=1S/C28H21N5O2/c1-2-19-15-26(22-9-5-6-10-25(22)29-19)35-16-17-11-12-21-23(13-17)27(34)20-8-4-3-7-18(20)14-24(21)28-30-32-33-31-28/h3-15H,2,16H2,1H3,(H,30,31,32,33)
InChIKeyGDFGNZJGLCDDQX-UHFFFAOYSA-N
XLogP5.22
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The IUPAC name of 5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one (CID 10344188) is 5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one.
What is the SMILES notation for 5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The canonical SMILES for 5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one is CCc1cc(OCc2ccc3c(-c4nn[nH]n4)cc4ccccc4c(=O)c3c2)c2ccccc2n1.
What is the InChIKey of 5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The InChIKey is GDFGNZJGLCDDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O2/c1-2-19-15-26(22-9-5-6-10-25(22)29-19)35-16-17-11-12-21-23(13-17)27(34)20-8-4-3-7-18(20)14-24(21)28-30-32-33-31-28/h3-15H,2,16H2,1H3,(H,30,31,32,33).
What are the key properties of 5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one has a molecular weight of 459.51 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one is sourced from PubChem (CID 10344188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).