2-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid

C25H26N4O4 — CID 3012021

IUPAC2-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid
SMILESCCN1c2ncc(CCOc3ccc(CC(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C25H26N4O4/c1-4-29-23-19(25(32)28(3)20-6-5-10-26-24(20)29)13-18(15-27-23)9-11-33-21-8-7-17(12-16(21)2)14-22(30)31/h5-8,10,12-13,15H,4,9,11,14H2,1-3H3,(H,30,31)
InChIKeyYSFAVCPHKVFXBC-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.78
Rot. Bonds7

About 2-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid

2-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid (PubChem CID 3012021) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid
PubChem CID3012021
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name2-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid
SMILESCCN1c2ncc(CCOc3ccc(CC(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C25H26N4O4/c1-4-29-23-19(25(32)28(3)20-6-5-10-26-24(20)29)13-18(15-27-23)9-11-33-21-8-7-17(12-16(21)2)14-22(30)31/h5-8,10,12-13,15H,4,9,11,14H2,1-3H3,(H,30,31)
InChIKeyYSFAVCPHKVFXBC-UHFFFAOYSA-N
XLogP3.78
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid?
The IUPAC name of 2-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid (CID 3012021) is 2-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid is CCN1c2ncc(CCOc3ccc(CC(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21.
What is the InChIKey of 2-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid?
The InChIKey is YSFAVCPHKVFXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-4-29-23-19(25(32)28(3)20-6-5-10-26-24(20)29)13-18(15-27-23)9-11-33-21-8-7-17(12-16(21)2)14-22(30)31/h5-8,10,12-13,15H,4,9,11,14H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid?
2-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid has a molecular weight of 446.51 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid is sourced from PubChem (CID 3012021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).