(2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

C29H29NO3 — CID 126705221

About (2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

(2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (PubChem CID 126705221) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
• PubChem CID: 126705221
• Molecular Formula: C29H29NO3
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.21
• IUPAC Name: (2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
• SMILES: Cc1ccccc1C1c2cc(COc3cc4c(cn3)[C@H]3[C@@H](C4)[C@@H]3C(=O)O)ccc2CCC1C
• InChI: InChI=1S/C29H29NO3/c1-16-5-3-4-6-21(16)26-17(2)7-9-19-10-8-18(11-22(19)26)15-33-25-13-20-12-23-27(24(20)14-30-25)28(23)29(31)32/h3-6,8,10-11,13-14,17,23,26-28H,7,9,12,15H2,1-2H3,(H,31,32)/t17?,23-,26?,27-,28+/m1/s1
• InChIKey: UZSKWZKDRZCOOI-CBMGLJQWSA-N
• XLogP: 5.65
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?

The IUPAC name of (2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (CID 126705221) is (2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.

What is the SMILES notation for (2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?

The canonical SMILES for (2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is Cc1ccccc1C1c2cc(COc3cc4c(cn3)[C@H]3[C@@H](C4)[C@@H]3C(=O)O)ccc2CCC1C.

What is the InChIKey of (2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?

The InChIKey is UZSKWZKDRZCOOI-CBMGLJQWSA-N. The full InChI is InChI=1S/C29H29NO3/c1-16-5-3-4-6-21(16)26-17(2)7-9-19-10-8-18(11-22(19)26)15-33-25-13-20-12-23-27(24(20)14-30-25)28(23)29(31)32/h3-6,8,10-11,13-14,17,23,26-28H,7,9,12,15H2,1-2H3,(H,31,32)/t17?,23-,26?,27-,28+/m1/s1.

What are the key properties of (2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?

(2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid has a molecular weight of 439.56 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is sourced from PubChem (CID 126705221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).