2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid

C30H30N2O5 — CID 78137336

About 2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid

2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid (PubChem CID 78137336) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid.

Molecular Properties

• Compound Name: 2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid
• PubChem CID: 78137336
• Molecular Formula: C30H30N2O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.22
• IUPAC Name: 2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid
• SMILES: CCC(C)(C)OC(C(=O)O)c1c(C)cc2cc(C(N)=O)ccc2c1-c1ccc2c3c(ccnc13)CCO2
• InChI: InChI=1S/C30H30N2O5/c1-5-30(3,4)37-27(29(34)35)23-16(2)14-19-15-18(28(31)33)6-7-20(19)25(23)21-8-9-22-24-17(11-13-36-22)10-12-32-26(21)24/h6-10,12,14-15,27H,5,11,13H2,1-4H3,(H2,31,33)(H,34,35)
• InChIKey: PGQULIDLKKMMFI-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 111.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid?

The IUPAC name of 2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid (CID 78137336) is 2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid.

What is the SMILES notation for 2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid?

The canonical SMILES for 2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid is CCC(C)(C)OC(C(=O)O)c1c(C)cc2cc(C(N)=O)ccc2c1-c1ccc2c3c(ccnc13)CCO2.

What is the InChIKey of 2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid?

The InChIKey is PGQULIDLKKMMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-5-30(3,4)37-27(29(34)35)23-16(2)14-19-15-18(28(31)33)6-7-20(19)25(23)21-8-9-22-24-17(11-13-36-22)10-12-32-26(21)24/h6-10,12,14-15,27H,5,11,13H2,1-4H3,(H2,31,33)(H,34,35).

What are the key properties of 2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid?

2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid has a molecular weight of 498.58 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid is sourced from PubChem (CID 78137336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).