2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid

C27H20N2O3S — CID 68604826

IUPAC2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid
SMILESCc1cc2nc(-c3cccs3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C27H20N2O3S/c1-15-13-21-17(4-6-20(29-21)23-3-2-12-33-23)26(19(15)14-24(30)31)18-5-7-22-25-16(9-11-32-22)8-10-28-27(18)25/h2-8,10,12-13H,9,11,14H2,1H3,(H,30,31)
InChIKeyUMJIFSQSZPVLFC-UHFFFAOYSA-N
MW452.54 g/mol
LogP6.05
Rot. Bonds4

About 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid

2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid (PubChem CID 68604826) has the molecular formula C27H20N2O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid
PubChem CID68604826
Molecular FormulaC27H20N2O3S
Molecular Weight452.54 g/mol
Exact Mass452.12
IUPAC Name2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid
SMILESCc1cc2nc(-c3cccs3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C27H20N2O3S/c1-15-13-21-17(4-6-20(29-21)23-3-2-12-33-23)26(19(15)14-24(30)31)18-5-7-22-25-16(9-11-32-22)8-10-28-27(18)25/h2-8,10,12-13H,9,11,14H2,1H3,(H,30,31)
InChIKeyUMJIFSQSZPVLFC-UHFFFAOYSA-N
XLogP6.05
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid?
The IUPAC name of 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid (CID 68604826) is 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid.
What is the SMILES notation for 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid?
The canonical SMILES for 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid is Cc1cc2nc(-c3cccs3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O.
What is the InChIKey of 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid?
The InChIKey is UMJIFSQSZPVLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O3S/c1-15-13-21-17(4-6-20(29-21)23-3-2-12-33-23)26(19(15)14-24(30)31)18-5-7-22-25-16(9-11-32-22)8-10-28-27(18)25/h2-8,10,12-13H,9,11,14H2,1H3,(H,30,31).
What are the key properties of 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid?
2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid has a molecular weight of 452.54 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid is sourced from PubChem (CID 68604826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).