2,3-dihydro-1H-inden-5-yl 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

C42H36F4N6O6 — CID 146614473

IUPAC2,3-dihydro-1H-inden-5-yl 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)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)Oc1ccc2c(c1)CCC2
InChIInChI=1S/C42H36F4N6O6/c1-23-17-27(51-15-16-57-22-35(51)42(44,45)46)20-31(43)36(23)38(53)49-32(40(55)58-28-10-8-24-5-3-6-25(24)18-28)19-26-9-11-33(37-29(26)7-4-13-48-37)52-39(54)30-12-14-47-21-34(30)50(2)41(52)56/h4,7-14,17-18,20-21,32,35H,3,5-6,15-16,19,22H2,1-2H3,(H,49,53)/t32?,35-/m1/s1
InChIKeyKULGUPKUEHKBNT-IJLUWNCYSA-N
MW796.78 g/mol
LogP5.28
Rot. Bonds8

About 2,3-dihydro-1H-inden-5-yl 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

2,3-dihydro-1H-inden-5-yl 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 146614473) has the molecular formula C42H36F4N6O6 and a molecular weight of 796.78 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl 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 Name2,3-dihydro-1H-inden-5-yl 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 CID146614473
Molecular FormulaC42H36F4N6O6
Molecular Weight796.78 g/mol
Exact Mass796.26
IUPAC Name2,3-dihydro-1H-inden-5-yl 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)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)Oc1ccc2c(c1)CCC2
InChIInChI=1S/C42H36F4N6O6/c1-23-17-27(51-15-16-57-22-35(51)42(44,45)46)20-31(43)36(23)38(53)49-32(40(55)58-28-10-8-24-5-3-6-25(24)18-28)19-26-9-11-33(37-29(26)7-4-13-48-37)52-39(54)30-12-14-47-21-34(30)50(2)41(52)56/h4,7-14,17-18,20-21,32,35H,3,5-6,15-16,19,22H2,1-2H3,(H,49,53)/t32?,35-/m1/s1
InChIKeyKULGUPKUEHKBNT-IJLUWNCYSA-N
XLogP5.28
TPSA137.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.78
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2,3-dihydro-1H-inden-5-yl 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 2,3-dihydro-1H-inden-5-yl 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 2,3-dihydro-1H-inden-5-yl 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 146614473) is 2,3-dihydro-1H-inden-5-yl 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 2,3-dihydro-1H-inden-5-yl 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 2,3-dihydro-1H-inden-5-yl 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)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)Oc1ccc2c(c1)CCC2.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl 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 KULGUPKUEHKBNT-IJLUWNCYSA-N. The full InChI is InChI=1S/C42H36F4N6O6/c1-23-17-27(51-15-16-57-22-35(51)42(44,45)46)20-31(43)36(23)38(53)49-32(40(55)58-28-10-8-24-5-3-6-25(24)18-28)19-26-9-11-33(37-29(26)7-4-13-48-37)52-39(54)30-12-14-47-21-34(30)50(2)41(52)56/h4,7-14,17-18,20-21,32,35H,3,5-6,15-16,19,22H2,1-2H3,(H,49,53)/t32?,35-/m1/s1.
What are the key properties of 2,3-dihydro-1H-inden-5-yl 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?
2,3-dihydro-1H-inden-5-yl 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 796.78 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-yl 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 146614473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).