5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-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

C28H25N5O2 — CID 10050044

IUPAC5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-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)c2c(n1)CCCC2
InChIInChI=1S/C28H25N5O2/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/h3-4,7-8,11-15H,2,5-6,9-10,16H2,1H3,(H,30,31,32,33)
InChIKeySFABNWVQLDOCBF-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.95
Rot. Bonds5

About 5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-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-ethyl-5,6,7,8-tetrahydroquinolin-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 10050044) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-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-ethyl-5,6,7,8-tetrahydroquinolin-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 CID10050044
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-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)c2c(n1)CCCC2
InChIInChI=1S/C28H25N5O2/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/h3-4,7-8,11-15H,2,5-6,9-10,16H2,1H3,(H,30,31,32,33)
InChIKeySFABNWVQLDOCBF-UHFFFAOYSA-N
XLogP4.95
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-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-ethyl-5,6,7,8-tetrahydroquinolin-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 10050044) is 5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-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-ethyl-5,6,7,8-tetrahydroquinolin-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-ethyl-5,6,7,8-tetrahydroquinolin-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)c2c(n1)CCCC2.
What is the InChIKey of 5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-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 SFABNWVQLDOCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/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/h3-4,7-8,11-15H,2,5-6,9-10,16H2,1H3,(H,30,31,32,33).
What are the key properties of 5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-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-ethyl-5,6,7,8-tetrahydroquinolin-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 463.54 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-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 10050044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).