(3-tert-butyl-4-methoxyphenyl) 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

C44H42F4N6O7 — CID 146615031

IUPAC(3-tert-butyl-4-methoxyphenyl) 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
SMILESCOc1ccc(OC(=O)C(Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)c3ncccc23)NC(=O)c2c(C)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)cc1C(C)(C)C
InChIInChI=1S/C44H42F4N6O7/c1-24-18-26(53-16-17-60-23-36(53)44(46,47)48)20-31(45)37(24)39(55)51-32(41(57)61-27-10-12-35(59-6)30(21-27)43(2,3)4)19-25-9-11-33(38-28(25)8-7-14-50-38)54-40(56)29-13-15-49-22-34(29)52(5)42(54)58/h7-15,18,20-22,32,36H,16-17,19,23H2,1-6H3,(H,51,55)/t32?,36-/m1/s1
InChIKeyKWPRCESHRKIUDV-HDVWAADTSA-N
MW842.85 g/mol
LogP6.10
Rot. Bonds9

About (3-tert-butyl-4-methoxyphenyl) 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

(3-tert-butyl-4-methoxyphenyl) 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 146615031) has the molecular formula C44H42F4N6O7 and a molecular weight of 842.85 g/mol. Its IUPAC name is (3-tert-butyl-4-methoxyphenyl) 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 Name(3-tert-butyl-4-methoxyphenyl) 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 CID146615031
Molecular FormulaC44H42F4N6O7
Molecular Weight842.85 g/mol
Exact Mass842.31
IUPAC Name(3-tert-butyl-4-methoxyphenyl) 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
SMILESCOc1ccc(OC(=O)C(Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)c3ncccc23)NC(=O)c2c(C)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)cc1C(C)(C)C
InChIInChI=1S/C44H42F4N6O7/c1-24-18-26(53-16-17-60-23-36(53)44(46,47)48)20-31(45)37(24)39(55)51-32(41(57)61-27-10-12-35(59-6)30(21-27)43(2,3)4)19-25-9-11-33(38-28(25)8-7-14-50-38)54-40(56)29-13-15-49-22-34(29)52(5)42(54)58/h7-15,18,20-22,32,36H,16-17,19,23H2,1-6H3,(H,51,55)/t32?,36-/m1/s1
InChIKeyKWPRCESHRKIUDV-HDVWAADTSA-N
XLogP6.10
TPSA146.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.85
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4-methoxyphenyl) 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 (3-tert-butyl-4-methoxyphenyl) 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 146615031) is (3-tert-butyl-4-methoxyphenyl) 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 (3-tert-butyl-4-methoxyphenyl) 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 (3-tert-butyl-4-methoxyphenyl) 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 COc1ccc(OC(=O)C(Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)c3ncccc23)NC(=O)c2c(C)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)cc1C(C)(C)C.
What is the InChIKey of (3-tert-butyl-4-methoxyphenyl) 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 KWPRCESHRKIUDV-HDVWAADTSA-N. The full InChI is InChI=1S/C44H42F4N6O7/c1-24-18-26(53-16-17-60-23-36(53)44(46,47)48)20-31(45)37(24)39(55)51-32(41(57)61-27-10-12-35(59-6)30(21-27)43(2,3)4)19-25-9-11-33(38-28(25)8-7-14-50-38)54-40(56)29-13-15-49-22-34(29)52(5)42(54)58/h7-15,18,20-22,32,36H,16-17,19,23H2,1-6H3,(H,51,55)/t32?,36-/m1/s1.
What are the key properties of (3-tert-butyl-4-methoxyphenyl) 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?
(3-tert-butyl-4-methoxyphenyl) 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 842.85 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-4-methoxyphenyl) 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 146615031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).