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

C27H33N3O3 — CID 121468664

IUPAC6-[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
SMILESCCc1cccc(Cn2c3c(c4cccnc42)CCN(C(=O)CCCC(C)(C)C(=O)O)C3)c1
InChIInChI=1S/C27H33N3O3/c1-4-19-8-5-9-20(16-19)17-30-23-18-29(24(31)11-6-13-27(2,3)26(32)33)15-12-21(23)22-10-7-14-28-25(22)30/h5,7-10,14,16H,4,6,11-13,15,17-18H2,1-3H3,(H,32,33)
InChIKeyDNBIJNKEBPECEA-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.81
Rot. Bonds8

About 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

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 (PubChem CID 121468664) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID121468664
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name6-[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
SMILESCCc1cccc(Cn2c3c(c4cccnc42)CCN(C(=O)CCCC(C)(C)C(=O)O)C3)c1
InChIInChI=1S/C27H33N3O3/c1-4-19-8-5-9-20(16-19)17-30-23-18-29(24(31)11-6-13-27(2,3)26(32)33)15-12-21(23)22-10-7-14-28-25(22)30/h5,7-10,14,16H,4,6,11-13,15,17-18H2,1-3H3,(H,32,33)
InChIKeyDNBIJNKEBPECEA-UHFFFAOYSA-N
XLogP4.81
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cccc(Cn2c3c(c4cccnc42)CCN(C(=O)CCCC(C)(C)C(=O)O)C3)c1.
What is the InChIKey of 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?
The InChIKey is DNBIJNKEBPECEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-4-19-8-5-9-20(16-19)17-30-23-18-29(24(31)11-6-13-27(2,3)26(32)33)15-12-21(23)22-10-7-14-28-25(22)30/h5,7-10,14,16H,4,6,11-13,15,17-18H2,1-3H3,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 447.58 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121468664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).