ethyl 2-[11-(dimethylamino)-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

C20H27N5O3 — CID 178108263

IUPACethyl 2-[11-(dimethylamino)-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
SMILESCCOC(=O)Cn1c2c(c(=O)c3nc(N(C)C)cnc31)C1(CCNCC1)CC2
InChIInChI=1S/C20H27N5O3/c1-4-28-15(26)12-25-13-5-6-20(7-9-21-10-8-20)16(13)18(27)17-19(25)22-11-14(23-17)24(2)3/h11,21H,4-10,12H2,1-3H3
InChIKeyVRCXUQJKQWDNIW-UHFFFAOYSA-N
MW385.47 g/mol
LogP0.99
Rot. Bonds4

About ethyl 2-[11-(dimethylamino)-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)-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 178108263) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is ethyl 2-[11-(dimethylamino)-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 Nameethyl 2-[11-(dimethylamino)-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 CID178108263
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Nameethyl 2-[11-(dimethylamino)-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
SMILESCCOC(=O)Cn1c2c(c(=O)c3nc(N(C)C)cnc31)C1(CCNCC1)CC2
InChIInChI=1S/C20H27N5O3/c1-4-28-15(26)12-25-13-5-6-20(7-9-21-10-8-20)16(13)18(27)17-19(25)22-11-14(23-17)24(2)3/h11,21H,4-10,12H2,1-3H3
InChIKeyVRCXUQJKQWDNIW-UHFFFAOYSA-N
XLogP0.99
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[11-(dimethylamino)-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 with MolForge

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Related Compounds

(4S)-11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one
CID 178108167
CID 178108174
CID 178108174
2-[(4S)-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]acetic acid;ethane
CID 178108179
Tert-butyl 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]-1'-carboxylate
CID 178108186
tert-butyl (4S)-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]-1'-carboxylate
CID 178108202
tert-butyl (4S)-11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108228
Tert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108232
Tert-butyl 11-(dimethylamino)-2-(2-ethoxy-2-oxoethyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108233
tert-butyl (4S)-11-(dimethylamino)-2-(2-ethoxy-2-oxoethyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108239
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;hydrochloride
CID 178108274
11-Bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one
CID 178108312
2-[(4S)-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]acetic acid
CID 178108180

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[11-(dimethylamino)-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)-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 178108263) is ethyl 2-[11-(dimethylamino)-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)-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)-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)CC2.
What is the InChIKey of ethyl 2-[11-(dimethylamino)-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 VRCXUQJKQWDNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-4-28-15(26)12-25-13-5-6-20(7-9-21-10-8-20)16(13)18(27)17-19(25)22-11-14(23-17)24(2)3/h11,21H,4-10,12H2,1-3H3.
What are the key properties of ethyl 2-[11-(dimethylamino)-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)-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 385.47 g/mol, XLogP of 0.99, 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)-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 178108263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).