2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid

C33H31N5O3 — CID 3009491

IUPAC2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid
SMILESCCN1c2ncc(CCOc3ccc(-c4ccc(CC(=O)O)cc4)cc3C)cc2-c2ncc(C)n2-c2cccnc21
InChIInChI=1S/C33H31N5O3/c1-4-37-31-27(32-35-19-22(3)38(32)28-6-5-14-34-33(28)37)17-24(20-36-31)13-15-41-29-12-11-26(16-21(29)2)25-9-7-23(8-10-25)18-30(39)40/h5-12,14,16-17,19-20H,4,13,15,18H2,1-3H3,(H,39,40)
InChIKeyLVYYRPMILFGJSI-UHFFFAOYSA-N
MW545.64 g/mol
LogP6.33
Rot. Bonds8

About 2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid

2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid (PubChem CID 3009491) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid
PubChem CID3009491
Molecular FormulaC33H31N5O3
Molecular Weight545.64 g/mol
Exact Mass545.24
IUPAC Name2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid
SMILESCCN1c2ncc(CCOc3ccc(-c4ccc(CC(=O)O)cc4)cc3C)cc2-c2ncc(C)n2-c2cccnc21
InChIInChI=1S/C33H31N5O3/c1-4-37-31-27(32-35-19-22(3)38(32)28-6-5-14-34-33(28)37)17-24(20-36-31)13-15-41-29-12-11-26(16-21(29)2)25-9-7-23(8-10-25)18-30(39)40/h5-12,14,16-17,19-20H,4,13,15,18H2,1-3H3,(H,39,40)
InChIKeyLVYYRPMILFGJSI-UHFFFAOYSA-N
XLogP6.33
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid (CID 3009491) is 2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid is CCN1c2ncc(CCOc3ccc(-c4ccc(CC(=O)O)cc4)cc3C)cc2-c2ncc(C)n2-c2cccnc21.
What is the InChIKey of 2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid?
The InChIKey is LVYYRPMILFGJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c1-4-37-31-27(32-35-19-22(3)38(32)28-6-5-14-34-33(28)37)17-24(20-36-31)13-15-41-29-12-11-26(16-21(29)2)25-9-7-23(8-10-25)18-30(39)40/h5-12,14,16-17,19-20H,4,13,15,18H2,1-3H3,(H,39,40).
What are the key properties of 2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid?
2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid has a molecular weight of 545.64 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid is sourced from PubChem (CID 3009491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).