methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

C35H32F4N6O7 — CID 146615063

IUPACmethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ncc(OC)cc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C35H32F4N6O7/c1-18-12-20(44-10-11-52-17-27(44)35(37,38)39)14-23(36)28(18)31(46)42-24(33(48)51-4)13-19-7-8-25(29-22(19)6-5-9-40-29)45-32(47)30-26(43(2)34(45)49)15-21(50-3)16-41-30/h5-9,12,14-16,24,27H,10-11,13,17H2,1-4H3,(H,42,46)/t24-,27+/m0/s1
InChIKeyHTHFNUWOTZQGKH-RPLLCQBOSA-N
MW724.67 g/mol
LogP3.37
Rot. Bonds8

About methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (PubChem CID 146615063) has the molecular formula C35H32F4N6O7 and a molecular weight of 724.67 g/mol. Its IUPAC name is methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
PubChem CID146615063
Molecular FormulaC35H32F4N6O7
Molecular Weight724.67 g/mol
Exact Mass724.23
IUPAC Namemethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ncc(OC)cc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C35H32F4N6O7/c1-18-12-20(44-10-11-52-17-27(44)35(37,38)39)14-23(36)28(18)31(46)42-24(33(48)51-4)13-19-7-8-25(29-22(19)6-5-9-40-29)45-32(47)30-26(43(2)34(45)49)15-21(50-3)16-41-30/h5-9,12,14-16,24,27H,10-11,13,17H2,1-4H3,(H,42,46)/t24-,27+/m0/s1
InChIKeyHTHFNUWOTZQGKH-RPLLCQBOSA-N
XLogP3.37
TPSA146.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.67
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (CID 146615063) is methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ncc(OC)cc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.
What is the InChIKey of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The InChIKey is HTHFNUWOTZQGKH-RPLLCQBOSA-N. The full InChI is InChI=1S/C35H32F4N6O7/c1-18-12-20(44-10-11-52-17-27(44)35(37,38)39)14-23(36)28(18)31(46)42-24(33(48)51-4)13-19-7-8-25(29-22(19)6-5-9-40-29)45-32(47)30-26(43(2)34(45)49)15-21(50-3)16-41-30/h5-9,12,14-16,24,27H,10-11,13,17H2,1-4H3,(H,42,46)/t24-,27+/m0/s1.
What are the key properties of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate has a molecular weight of 724.67 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 146615063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).