ethyl 2-[1-(8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),2,5,7,9,11-hexaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C31H29NO3 — CID 123736297

About ethyl 2-[1-(8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),2,5,7,9,11-hexaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[1-(8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),2,5,7,9,11-hexaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 123736297) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl 2-[1-(8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),2,5,7,9,11-hexaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-(8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),2,5,7,9,11-hexaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 123736297
• Molecular Formula: C31H29NO3
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.21
• IUPAC Name: ethyl 2-[1-(8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),2,5,7,9,11-hexaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)cc2ccccc2c1-c1ccc2c3c(ccnc13)C1C=C21
• InChI: InChI=1S/C31H29NO3/c1-6-34-30(33)29(35-31(3,4)5)25-17(2)15-18-9-7-8-10-19(18)26(25)22-12-11-20-23-16-24(23)21-13-14-32-28(22)27(20)21/h7-16,24,29H,6H2,1-5H3
• InChIKey: WIWOFPHBLOLPEV-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),2,5,7,9,11-hexaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl 2-[1-(8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),2,5,7,9,11-hexaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 123736297) is ethyl 2-[1-(8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),2,5,7,9,11-hexaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl 2-[1-(8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),2,5,7,9,11-hexaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl 2-[1-(8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),2,5,7,9,11-hexaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)cc2ccccc2c1-c1ccc2c3c(ccnc13)C1C=C21.

What is the InChIKey of ethyl 2-[1-(8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),2,5,7,9,11-hexaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is WIWOFPHBLOLPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3/c1-6-34-30(33)29(35-31(3,4)5)25-17(2)15-18-9-7-8-10-19(18)26(25)22-12-11-20-23-16-24(23)21-13-14-32-28(22)27(20)21/h7-16,24,29H,6H2,1-5H3.

What are the key properties of ethyl 2-[1-(8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),2,5,7,9,11-hexaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl 2-[1-(8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),2,5,7,9,11-hexaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 463.58 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-(8-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),2,5,7,9,11-hexaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 123736297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).