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

C40H34F4N6O6 — CID 146615169

IUPAC(4-methylphenyl) 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCc1ccc(OC(=O)C(Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)c3ncccc23)NC(=O)c2c(C)cc(N3CCOCC3C(F)(F)F)cc2F)cc1
InChIInChI=1S/C40H34F4N6O6/c1-22-6-9-26(10-7-22)56-38(53)30(47-36(51)34-23(2)17-25(19-29(34)41)49-15-16-55-21-33(49)40(42,43)44)18-24-8-11-31(35-27(24)5-4-13-46-35)50-37(52)28-12-14-45-20-32(28)48(3)39(50)54/h4-14,17,19-20,30,33H,15-16,18,21H2,1-3H3,(H,47,51)
InChIKeySIBFGHZANICZSA-UHFFFAOYSA-N
MW770.74 g/mol
LogP5.10
Rot. Bonds8

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

(4-methylphenyl) 2-[[2-fluoro-6-methyl-4-[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 146615169) has the molecular formula C40H34F4N6O6 and a molecular weight of 770.74 g/mol. Its IUPAC name is (4-methylphenyl) 2-[[2-fluoro-6-methyl-4-[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 Name(4-methylphenyl) 2-[[2-fluoro-6-methyl-4-[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 CID146615169
Molecular FormulaC40H34F4N6O6
Molecular Weight770.74 g/mol
Exact Mass770.25
IUPAC Name(4-methylphenyl) 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCc1ccc(OC(=O)C(Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)c3ncccc23)NC(=O)c2c(C)cc(N3CCOCC3C(F)(F)F)cc2F)cc1
InChIInChI=1S/C40H34F4N6O6/c1-22-6-9-26(10-7-22)56-38(53)30(47-36(51)34-23(2)17-25(19-29(34)41)49-15-16-55-21-33(49)40(42,43)44)18-24-8-11-31(35-27(24)5-4-13-46-35)50-37(52)28-12-14-45-20-32(28)48(3)39(50)54/h4-14,17,19-20,30,33H,15-16,18,21H2,1-3H3,(H,47,51)
InChIKeySIBFGHZANICZSA-UHFFFAOYSA-N
XLogP5.10
TPSA137.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.74
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) 2-[[2-fluoro-6-methyl-4-[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 (4-methylphenyl) 2-[[2-fluoro-6-methyl-4-[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 (4-methylphenyl) 2-[[2-fluoro-6-methyl-4-[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 146615169) is (4-methylphenyl) 2-[[2-fluoro-6-methyl-4-[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 (4-methylphenyl) 2-[[2-fluoro-6-methyl-4-[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 (4-methylphenyl) 2-[[2-fluoro-6-methyl-4-[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 Cc1ccc(OC(=O)C(Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)c3ncccc23)NC(=O)c2c(C)cc(N3CCOCC3C(F)(F)F)cc2F)cc1.
What is the InChIKey of (4-methylphenyl) 2-[[2-fluoro-6-methyl-4-[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 SIBFGHZANICZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F4N6O6/c1-22-6-9-26(10-7-22)56-38(53)30(47-36(51)34-23(2)17-25(19-29(34)41)49-15-16-55-21-33(49)40(42,43)44)18-24-8-11-31(35-27(24)5-4-13-46-35)50-37(52)28-12-14-45-20-32(28)48(3)39(50)54/h4-14,17,19-20,30,33H,15-16,18,21H2,1-3H3,(H,47,51).
What are the key properties of (4-methylphenyl) 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
(4-methylphenyl) 2-[[2-fluoro-6-methyl-4-[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 770.74 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-[[2-fluoro-6-methyl-4-[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 146615169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).