2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

C40H37FN6O6 — CID 146615271

IUPAC2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCc1cc(N2CCOCC2)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)OCCc1ccccc1
InChIInChI=1S/C40H37FN6O6/c1-25-21-28(46-16-19-52-20-17-46)23-31(41)35(25)37(48)44-32(39(50)53-18-13-26-7-4-3-5-8-26)22-27-10-11-33(36-29(27)9-6-14-43-36)47-38(49)30-12-15-42-24-34(30)45(2)40(47)51/h3-12,14-15,21,23-24,32H,13,16-20,22H2,1-2H3,(H,44,48)/t32-/m0/s1
InChIKeyOYHMONGCHJCMBT-YTTGMZPUSA-N
MW716.77 g/mol
LogP4.04
Rot. Bonds10

About 2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (PubChem CID 146615271) has the molecular formula C40H37FN6O6 and a molecular weight of 716.77 g/mol. Its IUPAC name is 2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

Molecular Properties

Compound Name2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
PubChem CID146615271
Molecular FormulaC40H37FN6O6
Molecular Weight716.77 g/mol
Exact Mass716.28
IUPAC Name2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCc1cc(N2CCOCC2)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)OCCc1ccccc1
InChIInChI=1S/C40H37FN6O6/c1-25-21-28(46-16-19-52-20-17-46)23-31(41)35(25)37(48)44-32(39(50)53-18-13-26-7-4-3-5-8-26)22-27-10-11-33(36-29(27)9-6-14-43-36)47-38(49)30-12-15-42-24-34(30)45(2)40(47)51/h3-12,14-15,21,23-24,32H,13,16-20,22H2,1-2H3,(H,44,48)/t32-/m0/s1
InChIKeyOYHMONGCHJCMBT-YTTGMZPUSA-N
XLogP4.04
TPSA137.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.77
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The IUPAC name of 2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (CID 146615271) is 2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.
What is the SMILES notation for 2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The canonical SMILES for 2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is Cc1cc(N2CCOCC2)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The InChIKey is OYHMONGCHJCMBT-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H37FN6O6/c1-25-21-28(46-16-19-52-20-17-46)23-31(41)35(25)37(48)44-32(39(50)53-18-13-26-7-4-3-5-8-26)22-27-10-11-33(36-29(27)9-6-14-43-36)47-38(49)30-12-15-42-24-34(30)45(2)40(47)51/h3-12,14-15,21,23-24,32H,13,16-20,22H2,1-2H3,(H,44,48)/t32-/m0/s1.
What are the key properties of 2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate has a molecular weight of 716.77 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 146615271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).