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

C31H22N2O3 — CID 134390993

IUPAC2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(2-phenylethynyl)quinolin-6-yl]acetic acid
SMILESCc1cc2nc(C#Cc3ccccc3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C31H22N2O3/c1-19-17-26-23(10-9-22(33-26)8-7-20-5-3-2-4-6-20)30(25(19)18-28(34)35)24-11-12-27-29-21(14-16-36-27)13-15-32-31(24)29/h2-6,9-13,15,17H,14,16,18H2,1H3,(H,34,35)
InChIKeyJFAVNUMBFRYWBO-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.72
Rot. Bonds3

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-(2-phenylethynyl)quinolin-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-(2-phenylethynyl)quinolin-6-yl]acetic acid (PubChem CID 134390993) has the molecular formula C31H22N2O3 and a molecular weight of 470.53 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-(2-phenylethynyl)quinolin-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-(2-phenylethynyl)quinolin-6-yl]acetic acid
PubChem CID134390993
Molecular FormulaC31H22N2O3
Molecular Weight470.53 g/mol
Exact Mass470.16
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-(2-phenylethynyl)quinolin-6-yl]acetic acid
SMILESCc1cc2nc(C#Cc3ccccc3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C31H22N2O3/c1-19-17-26-23(10-9-22(33-26)8-7-20-5-3-2-4-6-20)30(25(19)18-28(34)35)24-11-12-27-29-21(14-16-36-27)13-15-32-31(24)29/h2-6,9-13,15,17H,14,16,18H2,1H3,(H,34,35)
InChIKeyJFAVNUMBFRYWBO-UHFFFAOYSA-N
XLogP5.72
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-(2-phenylethynyl)quinolin-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-(2-phenylethynyl)quinolin-6-yl]acetic acid (CID 134390993) 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-(2-phenylethynyl)quinolin-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-(2-phenylethynyl)quinolin-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-(2-phenylethynyl)quinolin-6-yl]acetic acid is Cc1cc2nc(C#Cc3ccccc3)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-(2-phenylethynyl)quinolin-6-yl]acetic acid?
The InChIKey is JFAVNUMBFRYWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O3/c1-19-17-26-23(10-9-22(33-26)8-7-20-5-3-2-4-6-20)30(25(19)18-28(34)35)24-11-12-27-29-21(14-16-36-27)13-15-32-31(24)29/h2-6,9-13,15,17H,14,16,18H2,1H3,(H,34,35).
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-(2-phenylethynyl)quinolin-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-(2-phenylethynyl)quinolin-6-yl]acetic acid has a molecular weight of 470.53 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-(2-phenylethynyl)quinolin-6-yl]acetic acid is sourced from PubChem (CID 134390993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).