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

C28H31N3O3 — CID 163761339

IUPAC4-[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
SMILESCc1cccc(Cn2c3c(c4cccnc42)CCN(C(=O)CC24CCC(C(=O)O)(CC2)C4)C3)c1
InChIInChI=1S/C28H31N3O3/c1-19-4-2-5-20(14-19)16-31-23-17-30(13-7-21(23)22-6-3-12-29-25(22)31)24(32)15-27-8-10-28(18-27,11-9-27)26(33)34/h2-6,12,14H,7-11,13,15-18H2,1H3,(H,33,34)
InChIKeyLYLFHCLPVJFWFS-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.70
Rot. Bonds5

About 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

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 (PubChem CID 163761339) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID163761339
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name4-[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
SMILESCc1cccc(Cn2c3c(c4cccnc42)CCN(C(=O)CC24CCC(C(=O)O)(CC2)C4)C3)c1
InChIInChI=1S/C28H31N3O3/c1-19-4-2-5-20(14-19)16-31-23-17-30(13-7-21(23)22-6-3-12-29-25(22)31)24(32)15-27-8-10-28(18-27,11-9-27)26(33)34/h2-6,12,14H,7-11,13,15-18H2,1H3,(H,33,34)
InChIKeyLYLFHCLPVJFWFS-UHFFFAOYSA-N
XLogP4.70
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(Cn2c3c(c4cccnc42)CCN(C(=O)CC24CCC(C(=O)O)(CC2)C4)C3)c1.
What is the InChIKey of 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?
The InChIKey is LYLFHCLPVJFWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-19-4-2-5-20(14-19)16-31-23-17-30(13-7-21(23)22-6-3-12-29-25(22)31)24(32)15-27-8-10-28(18-27,11-9-27)26(33)34/h2-6,12,14H,7-11,13,15-18H2,1H3,(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 457.57 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163761339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).