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

C27H20N4O3 — CID 68605210

IUPAC2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrimidin-5-ylquinolin-6-yl]acetic acid
SMILESCc1cc2nc(-c3cncnc3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C27H20N4O3/c1-15-10-22-18(2-4-21(31-22)17-12-28-14-29-13-17)26(20(15)11-24(32)33)19-3-5-23-25-16(7-9-34-23)6-8-30-27(19)25/h2-6,8,10,12-14H,7,9,11H2,1H3,(H,32,33)
InChIKeyISTYUIGXOMVDKK-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.78
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-pyrimidin-5-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-pyrimidin-5-ylquinolin-6-yl]acetic acid (PubChem CID 68605210) has the molecular formula C27H20N4O3 and a molecular weight of 448.48 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-pyrimidin-5-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-pyrimidin-5-ylquinolin-6-yl]acetic acid
PubChem CID68605210
Molecular FormulaC27H20N4O3
Molecular Weight448.48 g/mol
Exact Mass448.15
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-pyrimidin-5-ylquinolin-6-yl]acetic acid
SMILESCc1cc2nc(-c3cncnc3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C27H20N4O3/c1-15-10-22-18(2-4-21(31-22)17-12-28-14-29-13-17)26(20(15)11-24(32)33)19-3-5-23-25-16(7-9-34-23)6-8-30-27(19)25/h2-6,8,10,12-14H,7,9,11H2,1H3,(H,32,33)
InChIKeyISTYUIGXOMVDKK-UHFFFAOYSA-N
XLogP4.78
TPSA98.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyrimidin-5-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-pyrimidin-5-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-pyrimidin-5-ylquinolin-6-yl]acetic acid (CID 68605210) 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-pyrimidin-5-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-pyrimidin-5-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-pyrimidin-5-ylquinolin-6-yl]acetic acid is Cc1cc2nc(-c3cncnc3)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-pyrimidin-5-ylquinolin-6-yl]acetic acid?
The InChIKey is ISTYUIGXOMVDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3/c1-15-10-22-18(2-4-21(31-22)17-12-28-14-29-13-17)26(20(15)11-24(32)33)19-3-5-23-25-16(7-9-34-23)6-8-30-27(19)25/h2-6,8,10,12-14H,7,9,11H2,1H3,(H,32,33).
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-pyrimidin-5-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-pyrimidin-5-ylquinolin-6-yl]acetic acid has a molecular weight of 448.48 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyrimidin-5-ylquinolin-6-yl]acetic acid is sourced from PubChem (CID 68605210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).