3-morpholin-4-ylpropyl 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

C40H41F4N7O7 — CID 146614461

IUPAC3-morpholin-4-ylpropyl 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)OCCCN1CCOCC1
InChIInChI=1S/C40H41F4N7O7/c1-24-19-26(50-14-18-57-23-33(50)40(42,43)44)21-29(41)34(24)36(52)47-30(38(54)58-15-4-11-49-12-16-56-17-13-49)20-25-6-7-31(35-27(25)5-3-9-46-35)51-37(53)28-8-10-45-22-32(28)48(2)39(51)55/h3,5-10,19,21-22,30,33H,4,11-18,20,23H2,1-2H3,(H,47,52)/t30?,33-/m1/s1
InChIKeyRPLJZTQCGDLMFY-FULUQAKVSA-N
MW807.80 g/mol
LogP3.45
Rot. Bonds11

About 3-morpholin-4-ylpropyl 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-morpholin-4-ylpropyl 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 146614461) has the molecular formula C40H41F4N7O7 and a molecular weight of 807.80 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 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 Name3-morpholin-4-ylpropyl 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 CID146614461
Molecular FormulaC40H41F4N7O7
Molecular Weight807.80 g/mol
Exact Mass807.30
IUPAC Name3-morpholin-4-ylpropyl 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)OCCCN1CCOCC1
InChIInChI=1S/C40H41F4N7O7/c1-24-19-26(50-14-18-57-23-33(50)40(42,43)44)21-29(41)34(24)36(52)47-30(38(54)58-15-4-11-49-12-16-56-17-13-49)20-25-6-7-31(35-27(25)5-3-9-46-35)51-37(53)28-8-10-45-22-32(28)48(2)39(51)55/h3,5-10,19,21-22,30,33H,4,11-18,20,23H2,1-2H3,(H,47,52)/t30?,33-/m1/s1
InChIKeyRPLJZTQCGDLMFY-FULUQAKVSA-N
XLogP3.45
TPSA150.12 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.80
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl 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-morpholin-4-ylpropyl 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 146614461) is 3-morpholin-4-ylpropyl 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-morpholin-4-ylpropyl 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-morpholin-4-ylpropyl 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)OCCCN1CCOCC1.
What is the InChIKey of 3-morpholin-4-ylpropyl 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 RPLJZTQCGDLMFY-FULUQAKVSA-N. The full InChI is InChI=1S/C40H41F4N7O7/c1-24-19-26(50-14-18-57-23-33(50)40(42,43)44)21-29(41)34(24)36(52)47-30(38(54)58-15-4-11-49-12-16-56-17-13-49)20-25-6-7-31(35-27(25)5-3-9-46-35)51-37(53)28-8-10-45-22-32(28)48(2)39(51)55/h3,5-10,19,21-22,30,33H,4,11-18,20,23H2,1-2H3,(H,47,52)/t30?,33-/m1/s1.
What are the key properties of 3-morpholin-4-ylpropyl 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-morpholin-4-ylpropyl 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 807.80 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl 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 146614461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).