ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate

C21H29N5O3 — CID 178108275

About ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate

ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate (PubChem CID 178108275) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate
• PubChem CID: 178108275
• Molecular Formula: C21H29N5O3
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.23
• IUPAC Name: ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate
• SMILES: CCOC(=O)Cn1c2c(c(=O)c3nc(N(C)C)cnc31)C1(CCNCC1)CC2C
• InChI: InChI=1S/C21H29N5O3/c1-5-29-15(27)12-26-18-13(2)10-21(6-8-22-9-7-21)16(18)19(28)17-20(26)23-11-14(24-17)25(3)4/h11,13,22H,5-10,12H2,1-4H3
• InChIKey: GDUQVBUTIZDZSB-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate?

The IUPAC name of ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate (CID 178108275) is ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate.

What is the SMILES notation for ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate?

The canonical SMILES for ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate is CCOC(=O)Cn1c2c(c(=O)c3nc(N(C)C)cnc31)C1(CCNCC1)CC2C.

What is the InChIKey of ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate?

The InChIKey is GDUQVBUTIZDZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-5-29-15(27)12-26-18-13(2)10-21(6-8-22-9-7-21)16(18)19(28)17-20(26)23-11-14(24-17)25(3)4/h11,13,22H,5-10,12H2,1-4H3.

What are the key properties of ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate?

ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate has a molecular weight of 399.50 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate is sourced from PubChem (CID 178108275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).