10-[2-(3-aminophenyl)ethynyl]-14-(2-ethylhexyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione

C34H30N2O3 — CID 146616274

IUPAC10-[2-(3-aminophenyl)ethynyl]-14-(2-ethylhexyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
SMILESCCCCC(CC)Cn1c(=O)c2ccc3c4ccccc4oc4c(C#Cc5cccc(N)c5)cc(c1=O)c2c43
InChIInChI=1S/C34H30N2O3/c1-3-5-9-21(4-2)20-36-33(37)27-17-16-26-25-12-6-7-13-29(25)39-32-23(15-14-22-10-8-11-24(35)18-22)19-28(34(36)38)30(27)31(26)32/h6-8,10-13,16-19,21H,3-5,9,20,35H2,1-2H3
InChIKeyAFGTYYBTTNMCOE-UHFFFAOYSA-N
MW514.63 g/mol
LogP7.05
Rot. Bonds6

About 10-[2-(3-aminophenyl)ethynyl]-14-(2-ethylhexyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione

10-[2-(3-aminophenyl)ethynyl]-14-(2-ethylhexyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione (PubChem CID 146616274) has the molecular formula C34H30N2O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 10-[2-(3-aminophenyl)ethynyl]-14-(2-ethylhexyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione.

Molecular Properties

Compound Name10-[2-(3-aminophenyl)ethynyl]-14-(2-ethylhexyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
PubChem CID146616274
Molecular FormulaC34H30N2O3
Molecular Weight514.63 g/mol
Exact Mass514.23
IUPAC Name10-[2-(3-aminophenyl)ethynyl]-14-(2-ethylhexyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
SMILESCCCCC(CC)Cn1c(=O)c2ccc3c4ccccc4oc4c(C#Cc5cccc(N)c5)cc(c1=O)c2c43
InChIInChI=1S/C34H30N2O3/c1-3-5-9-21(4-2)20-36-33(37)27-17-16-26-25-12-6-7-13-29(25)39-32-23(15-14-22-10-8-11-24(35)18-22)19-28(34(36)38)30(27)31(26)32/h6-8,10-13,16-19,21H,3-5,9,20,35H2,1-2H3
InChIKeyAFGTYYBTTNMCOE-UHFFFAOYSA-N
XLogP7.05
TPSA78.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(3-aminophenyl)ethynyl]-14-(2-ethylhexyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
The IUPAC name of 10-[2-(3-aminophenyl)ethynyl]-14-(2-ethylhexyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione (CID 146616274) is 10-[2-(3-aminophenyl)ethynyl]-14-(2-ethylhexyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione.
What is the SMILES notation for 10-[2-(3-aminophenyl)ethynyl]-14-(2-ethylhexyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
The canonical SMILES for 10-[2-(3-aminophenyl)ethynyl]-14-(2-ethylhexyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione is CCCCC(CC)Cn1c(=O)c2ccc3c4ccccc4oc4c(C#Cc5cccc(N)c5)cc(c1=O)c2c43.
What is the InChIKey of 10-[2-(3-aminophenyl)ethynyl]-14-(2-ethylhexyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
The InChIKey is AFGTYYBTTNMCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O3/c1-3-5-9-21(4-2)20-36-33(37)27-17-16-26-25-12-6-7-13-29(25)39-32-23(15-14-22-10-8-11-24(35)18-22)19-28(34(36)38)30(27)31(26)32/h6-8,10-13,16-19,21H,3-5,9,20,35H2,1-2H3.
What are the key properties of 10-[2-(3-aminophenyl)ethynyl]-14-(2-ethylhexyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
10-[2-(3-aminophenyl)ethynyl]-14-(2-ethylhexyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione has a molecular weight of 514.63 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(3-aminophenyl)ethynyl]-14-(2-ethylhexyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione is sourced from PubChem (CID 146616274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).