(2S)-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid

C34H30F4N6O6 — CID 146614755

IUPAC(2S)-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCc1cc2c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(C)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)c4cccnc34)c(=O)n(C)c2cn1
InChIInChI=1S/C34H30F4N6O6/c1-17-11-20(43-9-10-50-16-27(43)34(36,37)38)14-23(35)28(17)30(45)41-24(32(47)48)13-19-6-7-25(29-21(19)5-4-8-39-29)44-31(46)22-12-18(2)40-15-26(22)42(3)33(44)49/h4-8,11-12,14-15,24,27H,9-10,13,16H2,1-3H3,(H,41,45)(H,47,48)/t24-,27+/m0/s1
InChIKeyUFXIUKPERJZNKD-RPLLCQBOSA-N
MW694.64 g/mol
LogP3.58
Rot. Bonds7

About (2S)-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid

(2S)-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146614755) has the molecular formula C34H30F4N6O6 and a molecular weight of 694.64 g/mol. Its IUPAC name is (2S)-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID146614755
Molecular FormulaC34H30F4N6O6
Molecular Weight694.64 g/mol
Exact Mass694.22
IUPAC Name(2S)-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCc1cc2c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(C)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)c4cccnc34)c(=O)n(C)c2cn1
InChIInChI=1S/C34H30F4N6O6/c1-17-11-20(43-9-10-50-16-27(43)34(36,37)38)14-23(35)28(17)30(45)41-24(32(47)48)13-19-6-7-25(29-21(19)5-4-8-39-29)44-31(46)22-12-18(2)40-15-26(22)42(3)33(44)49/h4-8,11-12,14-15,24,27H,9-10,13,16H2,1-3H3,(H,41,45)(H,47,48)/t24-,27+/m0/s1
InChIKeyUFXIUKPERJZNKD-RPLLCQBOSA-N
XLogP3.58
TPSA148.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.64
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 146614755) is (2S)-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is Cc1cc2c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(C)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)c4cccnc34)c(=O)n(C)c2cn1.
What is the InChIKey of (2S)-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is UFXIUKPERJZNKD-RPLLCQBOSA-N. The full InChI is InChI=1S/C34H30F4N6O6/c1-17-11-20(43-9-10-50-16-27(43)34(36,37)38)14-23(35)28(17)30(45)41-24(32(47)48)13-19-6-7-25(29-21(19)5-4-8-39-29)44-31(46)22-12-18(2)40-15-26(22)42(3)33(44)49/h4-8,11-12,14-15,24,27H,9-10,13,16H2,1-3H3,(H,41,45)(H,47,48)/t24-,27+/m0/s1.
What are the key properties of (2S)-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
(2S)-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 694.64 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(1,6-dimethyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146614755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).