ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate

C39H53FN6O6 — CID 176773838

IUPACethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate
SMILESCCOC(=O)c1cn2c3c(cc(Cc4ccc(F)cc4)c2n1)N(C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1CCOC[C@H]1C)CC3(C)C
InChIInChI=1S/C39H53FN6O6/c1-9-51-36(48)31-21-45-34-32(17-28(35(45)41-31)16-27-10-12-29(40)13-11-27)46(24-39(34,7)8)33(47)22-43-18-25(2)44(37(49)52-38(4,5)6)20-30(43)19-42-14-15-50-23-26(42)3/h10-13,17,21,25-26,30H,9,14-16,18-20,22-24H2,1-8H3/t25-,26-,30+/m1/s1
InChIKeyWMKSJLXWRCZNDX-MQNCWCGJSA-N
MW720.89 g/mol
LogP4.90
Rot. Bonds8

About ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate

ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate (PubChem CID 176773838) has the molecular formula C39H53FN6O6 and a molecular weight of 720.89 g/mol. Its IUPAC name is ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate
PubChem CID176773838
Molecular FormulaC39H53FN6O6
Molecular Weight720.89 g/mol
Exact Mass720.40
IUPAC Nameethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate
SMILESCCOC(=O)c1cn2c3c(cc(Cc4ccc(F)cc4)c2n1)N(C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1CCOC[C@H]1C)CC3(C)C
InChIInChI=1S/C39H53FN6O6/c1-9-51-36(48)31-21-45-34-32(17-28(35(45)41-31)16-27-10-12-29(40)13-11-27)46(24-39(34,7)8)33(47)22-43-18-25(2)44(37(49)52-38(4,5)6)20-30(43)19-42-14-15-50-23-26(42)3/h10-13,17,21,25-26,30H,9,14-16,18-20,22-24H2,1-8H3/t25-,26-,30+/m1/s1
InChIKeyWMKSJLXWRCZNDX-MQNCWCGJSA-N
XLogP4.90
TPSA109.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.89
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-benzyl-N-methyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 16190225
(R)-1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-2-(6-morpholinopyridin-3-yl)-7,8-dihydro-1H-imidazo[2,1-b]purin-4(5H)-one
CID 54585520
Ethyl 7-[[2-(6-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propylimidazo[1,2-c]pyrimidine-3-carboxylate
CID 11189011
7-[2-(6-Fluoro-pyridin-2-yl)-imidazol-1-ylmethyl]-8-propyl-imidazo[1,2-c]pyrimidine-2-carboxylic acid ethyl ester
CID 11361822
US9884868, Example 291''
CID 122510425
US9884868, Example 274C''
CID 122510556
US9884868, Example 178''
CID 122510773
[1-[3-Oxo-3-(4-pyridin-3-ylanilino)propyl]triazol-4-yl]methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 145951728
[1-[3-Oxo-3-(4-pyridin-2-ylanilino)propyl]triazol-4-yl]methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 145952530
[1-[2-Oxo-2-[(6-pyridin-3-yl-3-pyridinyl)amino]ethyl]triazol-4-yl]methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 145954551
[1-[2-Oxo-2-[(6-pyridin-3-yl-3-pyridinyl)amino]ethyl]triazol-4-yl]methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 145955894
[1-[2-Oxo-2-(4-pyridin-2-ylanilino)ethyl]triazol-4-yl]methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 145956326

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate?
The IUPAC name of ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate (CID 176773838) is ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate.
What is the SMILES notation for ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate?
The canonical SMILES for ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate is CCOC(=O)c1cn2c3c(cc(Cc4ccc(F)cc4)c2n1)N(C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1CCOC[C@H]1C)CC3(C)C.
What is the InChIKey of ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate?
The InChIKey is WMKSJLXWRCZNDX-MQNCWCGJSA-N. The full InChI is InChI=1S/C39H53FN6O6/c1-9-51-36(48)31-21-45-34-32(17-28(35(45)41-31)16-27-10-12-29(40)13-11-27)46(24-39(34,7)8)33(47)22-43-18-25(2)44(37(49)52-38(4,5)6)20-30(43)19-42-14-15-50-23-26(42)3/h10-13,17,21,25-26,30H,9,14-16,18-20,22-24H2,1-8H3/t25-,26-,30+/m1/s1.
What are the key properties of ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate?
ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate has a molecular weight of 720.89 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate is sourced from PubChem (CID 176773838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).