3-methoxy-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C27H25F3N4O5 — CID 66688978

IUPAC3-methoxy-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc2oc(C(=O)N3CCc4nc(N[C@@H](C)c5ccc(C(F)(F)F)cc5)n(OC)c(=O)c4C3)cc2c1
InChIInChI=1S/C27H25F3N4O5/c1-15(16-4-6-18(7-5-16)27(28,29)30)31-26-32-21-10-11-33(14-20(21)24(35)34(26)38-3)25(36)23-13-17-12-19(37-2)8-9-22(17)39-23/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,31,32)/t15-/m0/s1
InChIKeyLUPZBZULIIFING-HNNXBMFYSA-N
MW542.51 g/mol
LogP4.45
Rot. Bonds6

About 3-methoxy-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

3-methoxy-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66688978) has the molecular formula C27H25F3N4O5 and a molecular weight of 542.51 g/mol. Its IUPAC name is 3-methoxy-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methoxy-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID66688978
Molecular FormulaC27H25F3N4O5
Molecular Weight542.51 g/mol
Exact Mass542.18
IUPAC Name3-methoxy-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc2oc(C(=O)N3CCc4nc(N[C@@H](C)c5ccc(C(F)(F)F)cc5)n(OC)c(=O)c4C3)cc2c1
InChIInChI=1S/C27H25F3N4O5/c1-15(16-4-6-18(7-5-16)27(28,29)30)31-26-32-21-10-11-33(14-20(21)24(35)34(26)38-3)25(36)23-13-17-12-19(37-2)8-9-22(17)39-23/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,31,32)/t15-/m0/s1
InChIKeyLUPZBZULIIFING-HNNXBMFYSA-N
XLogP4.45
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methoxy-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methoxy-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 66688978) is 3-methoxy-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methoxy-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methoxy-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is COc1ccc2oc(C(=O)N3CCc4nc(N[C@@H](C)c5ccc(C(F)(F)F)cc5)n(OC)c(=O)c4C3)cc2c1.
What is the InChIKey of 3-methoxy-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LUPZBZULIIFING-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H25F3N4O5/c1-15(16-4-6-18(7-5-16)27(28,29)30)31-26-32-21-10-11-33(14-20(21)24(35)34(26)38-3)25(36)23-13-17-12-19(37-2)8-9-22(17)39-23/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,31,32)/t15-/m0/s1.
What are the key properties of 3-methoxy-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
3-methoxy-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 542.51 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66688978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).