5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid

C27H26N4O3 — CID 121468607

IUPAC5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid
SMILESCCc1cccc(Cn2c3c(c4cccnc42)CCN(C(=O)Cc2ccc(C(=O)O)nc2)C3)c1
InChIInChI=1S/C27H26N4O3/c1-2-18-5-3-6-20(13-18)16-31-24-17-30(12-10-21(24)22-7-4-11-28-26(22)31)25(32)14-19-8-9-23(27(33)34)29-15-19/h3-9,11,13,15H,2,10,12,14,16-17H2,1H3,(H,33,34)
InChIKeyQILDNCDBCWSTIV-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.87
Rot. Bonds6

About 5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid

5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid (PubChem CID 121468607) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid
PubChem CID121468607
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid
SMILESCCc1cccc(Cn2c3c(c4cccnc42)CCN(C(=O)Cc2ccc(C(=O)O)nc2)C3)c1
InChIInChI=1S/C27H26N4O3/c1-2-18-5-3-6-20(13-18)16-31-24-17-30(12-10-21(24)22-7-4-11-28-26(22)31)25(32)14-19-8-9-23(27(33)34)29-15-19/h3-9,11,13,15H,2,10,12,14,16-17H2,1H3,(H,33,34)
InChIKeyQILDNCDBCWSTIV-UHFFFAOYSA-N
XLogP3.87
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

6-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanoic acid
CID 121468664
2-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
CID 121468578
2-methyl-4-[2-oxo-2-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
CID 121468534
3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid
CID 121468616
4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid
CID 56597978
2-methyl-4-[2-oxo-2-[8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
CID 121468646
4-[2-[8-[(3-methylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
CID 163761339
4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 56597674
2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 121468652
ethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate
CID 77149218
2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid
CID 121468640
2-ethoxy-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
CID 121468763

Frequently Asked Questions

What is the IUPAC name of 5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid (CID 121468607) is 5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid is CCc1cccc(Cn2c3c(c4cccnc42)CCN(C(=O)Cc2ccc(C(=O)O)nc2)C3)c1.
What is the InChIKey of 5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid?
The InChIKey is QILDNCDBCWSTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-2-18-5-3-6-20(13-18)16-31-24-17-30(12-10-21(24)22-7-4-11-28-26(22)31)25(32)14-19-8-9-23(27(33)34)29-15-19/h3-9,11,13,15H,2,10,12,14,16-17H2,1H3,(H,33,34).
What are the key properties of 5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid?
5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121468607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).