2-[3,5-dimethyl-6-(1-methyliminobut-2-en-2-yl)-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-methylpropan-2-yl)oxy]acetic acid

C34H36N2O4 — CID 123933395

About 2-[3,5-dimethyl-6-(1-methyliminobut-2-en-2-yl)-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-methylpropan-2-yl)oxy]acetic acid

2-[3,5-dimethyl-6-(1-methyliminobut-2-en-2-yl)-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-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123933395) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-[3,5-dimethyl-6-(1-methyliminobut-2-en-2-yl)-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-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3,5-dimethyl-6-(1-methyliminobut-2-en-2-yl)-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-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123933395
• Molecular Formula: C34H36N2O4
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.27
• IUPAC Name: 2-[3,5-dimethyl-6-(1-methyliminobut-2-en-2-yl)-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-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC=C(/C=N/C)c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c(C(OC(C)(C)C)C(=O)O)c(C)cc2c1C
• InChI: InChI=1S/C34H36N2O4/c1-8-21(18-35-7)23-9-10-24-26(20(23)3)17-19(2)28(32(33(37)38)40-34(4,5)6)30(24)25-11-12-27-29-22(14-16-39-27)13-15-36-31(25)29/h8-13,15,17-18,32H,14,16H2,1-7H3,(H,37,38)/b21-8?,35-18+
• InChIKey: KHLQBDJTOHLHKM-LLILBQEISA-N
• XLogP: 7.65
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-6-(1-methyliminobut-2-en-2-yl)-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-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[3,5-dimethyl-6-(1-methyliminobut-2-en-2-yl)-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-methylpropan-2-yl)oxy]acetic acid (CID 123933395) is 2-[3,5-dimethyl-6-(1-methyliminobut-2-en-2-yl)-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-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[3,5-dimethyl-6-(1-methyliminobut-2-en-2-yl)-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-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[3,5-dimethyl-6-(1-methyliminobut-2-en-2-yl)-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-methylpropan-2-yl)oxy]acetic acid is CC=C(/C=N/C)c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c(C(OC(C)(C)C)C(=O)O)c(C)cc2c1C.

What is the InChIKey of 2-[3,5-dimethyl-6-(1-methyliminobut-2-en-2-yl)-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-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is KHLQBDJTOHLHKM-LLILBQEISA-N. The full InChI is InChI=1S/C34H36N2O4/c1-8-21(18-35-7)23-9-10-24-26(20(23)3)17-19(2)28(32(33(37)38)40-34(4,5)6)30(24)25-11-12-27-29-22(14-16-39-27)13-15-36-31(25)29/h8-13,15,17-18,32H,14,16H2,1-7H3,(H,37,38)/b21-8?,35-18+.

What are the key properties of 2-[3,5-dimethyl-6-(1-methyliminobut-2-en-2-yl)-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-methylpropan-2-yl)oxy]acetic acid?

2-[3,5-dimethyl-6-(1-methyliminobut-2-en-2-yl)-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-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 536.67 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dimethyl-6-(1-methyliminobut-2-en-2-yl)-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-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123933395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).