2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

C39H36F4N8O6 — CID 146614369

IUPAC2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)OCCn1ccnc1C
InChIInChI=1S/C39H36F4N8O6/c1-22-17-25(50-14-15-56-21-32(50)39(41,42)43)19-28(40)33(22)35(52)47-29(37(54)57-16-13-49-12-11-45-23(49)2)18-24-6-7-30(34-26(24)5-4-9-46-34)51-36(53)27-8-10-44-20-31(27)48(3)38(51)55/h4-12,17,19-20,29,32H,13-16,18,21H2,1-3H3,(H,47,52)/t29-,32+/m0/s1
InChIKeyBCBRBYNJWCTYMN-BHDXBOSCSA-N
MW788.76 g/mol
LogP3.94
Rot. Bonds10

About 2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (PubChem CID 146614369) has the molecular formula C39H36F4N8O6 and a molecular weight of 788.76 g/mol. Its IUPAC name is 2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

Molecular Properties

Compound Name2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
PubChem CID146614369
Molecular FormulaC39H36F4N8O6
Molecular Weight788.76 g/mol
Exact Mass788.27
IUPAC Name2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)OCCn1ccnc1C
InChIInChI=1S/C39H36F4N8O6/c1-22-17-25(50-14-15-56-21-32(50)39(41,42)43)19-28(40)33(22)35(52)47-29(37(54)57-16-13-49-12-11-45-23(49)2)18-24-6-7-30(34-26(24)5-4-9-46-34)51-36(53)27-8-10-44-20-31(27)48(3)38(51)55/h4-12,17,19-20,29,32H,13-16,18,21H2,1-3H3,(H,47,52)/t29-,32+/m0/s1
InChIKeyBCBRBYNJWCTYMN-BHDXBOSCSA-N
XLogP3.94
TPSA155.47 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.76
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The IUPAC name of 2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (CID 146614369) is 2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.
What is the SMILES notation for 2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The canonical SMILES for 2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)OCCn1ccnc1C.
What is the InChIKey of 2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The InChIKey is BCBRBYNJWCTYMN-BHDXBOSCSA-N. The full InChI is InChI=1S/C39H36F4N8O6/c1-22-17-25(50-14-15-56-21-32(50)39(41,42)43)19-28(40)33(22)35(52)47-29(37(54)57-16-13-49-12-11-45-23(49)2)18-24-6-7-30(34-26(24)5-4-9-46-34)51-36(53)27-8-10-44-20-31(27)48(3)38(51)55/h4-12,17,19-20,29,32H,13-16,18,21H2,1-3H3,(H,47,52)/t29-,32+/m0/s1.
What are the key properties of 2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate has a molecular weight of 788.76 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 146614369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).