2-methoxycarbonylpyridine-3-carboxylic acid;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 3-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-2-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

C118H110F4N20O21 — CID 164948285

About 2-methoxycarbonylpyridine-3-carboxylic acid;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 3-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-2-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

2-methoxycarbonylpyridine-3-carboxylic acid;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 3-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-2-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (PubChem CID 164948285) has the molecular formula C118H110F4N20O21 and a molecular weight of 2220.29 g/mol. Its IUPAC name is 2-methoxycarbonylpyridine-3-carboxylic acid;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 3-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-2-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: 2-methoxycarbonylpyridine-3-carboxylic acid;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 3-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-2-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
• PubChem CID: 164948285
• Molecular Formula: C118H110F4N20O21
• Molecular Weight: 2220.29 g/mol
• Exact Mass: 2218.81
• IUPAC Name: 2-methoxycarbonylpyridine-3-carboxylic acid;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 3-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-2-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
• SMILES: CN[C@@H](Cc1ccc(-n2c(=O)c3ncccc3n(C)c2=O)c2ncccc12)C(=O)OC.CN[C@@H](Cc1ccc(NC(=O)Nc2cccnc2C(=O)OC)c2ncccc12)C(=O)OC.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ncccc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(N)c2ncccc12)NC(c1ccccc1)(c1ccccc1)c1ccccc1.COC(=O)c1ncccc1C(=O)O
• InChI: InChI=1S/C34H30F4N6O6.C32H29N3O2.C22H23N5O5.C22H21N5O4.C8H7NO4/c1-18-14-20(43-12-13-50-17-26(43)34(36,37)38)16-22(35)27(18)30(45)41-23(32(47)49-3)15-19-8-9-25(28-21(19)6-4-10-39-28)44-31(46)29-24(7-5-11-40-29)42(2)33(44)48;1-37-31(36)29(22-23-19-20-28(33)30-27(23)18-11-21-34-30)35-32(24-12-5-2-6-13-24,25-14-7-3-8-15-25)26-16-9-4-10-17-26;1-23-17(20(28)31-2)12-13-8-9-16(18-14(13)6-4-10-24-18)27-22(30)26-15-7-5-11-25-19(15)21(29)32-3;1-23-15(21(29)31-3)12-13-8-9-17(18-14(13)6-4-10-24-18)27-20(28)19-16(7-5-11-25-19)26(2)22(27)30;1-13-8(12)6-5(7(10)11)3-2-4-9-6/h4-11,14,16,23,26H,12-13,15,17H2,1-3H3,(H,41,45);2-21,29,35H,22,33H2,1H3;4-11,17,23H,12H2,1-3H3,(H2,26,27,30);4-11,15,23H,12H2,1-3H3;2-4H,1H3,(H,10,11)/t23-,26+;29-;17-;15-;/m0000./s1
• InChIKey: AEICKPAGQDXZDQ-OVLXBAQISA-N
• XLogP: 12.71
• TPSA: 531.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 29
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2220.29
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonylpyridine-3-carboxylic acid;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 3-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-2-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?

The IUPAC name of 2-methoxycarbonylpyridine-3-carboxylic acid;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 3-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-2-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (CID 164948285) is 2-methoxycarbonylpyridine-3-carboxylic acid;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 3-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-2-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

What is the SMILES notation for 2-methoxycarbonylpyridine-3-carboxylic acid;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 3-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-2-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?

The canonical SMILES for 2-methoxycarbonylpyridine-3-carboxylic acid;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 3-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-2-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is CN[C@@H](Cc1ccc(-n2c(=O)c3ncccc3n(C)c2=O)c2ncccc12)C(=O)OC.CN[C@@H](Cc1ccc(NC(=O)Nc2cccnc2C(=O)OC)c2ncccc12)C(=O)OC.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ncccc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(N)c2ncccc12)NC(c1ccccc1)(c1ccccc1)c1ccccc1.COC(=O)c1ncccc1C(=O)O.

What is the InChIKey of 2-methoxycarbonylpyridine-3-carboxylic acid;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 3-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-2-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?

The InChIKey is AEICKPAGQDXZDQ-OVLXBAQISA-N. The full InChI is InChI=1S/C34H30F4N6O6.C32H29N3O2.C22H23N5O5.C22H21N5O4.C8H7NO4/c1-18-14-20(43-12-13-50-17-26(43)34(36,37)38)16-22(35)27(18)30(45)41-23(32(47)49-3)15-19-8-9-25(28-21(19)6-4-10-39-28)44-31(46)29-24(7-5-11-40-29)42(2)33(44)48;1-37-31(36)29(22-23-19-20-28(33)30-27(23)18-11-21-34-30)35-32(24-12-5-2-6-13-24,25-14-7-3-8-15-25)26-16-9-4-10-17-26;1-23-17(20(28)31-2)12-13-8-9-16(18-14(13)6-4-10-24-18)27-22(30)26-15-7-5-11-25-19(15)21(29)32-3;1-23-15(21(29)31-3)12-13-8-9-17(18-14(13)6-4-10-24-18)27-20(28)19-16(7-5-11-25-19)26(2)22(27)30;1-13-8(12)6-5(7(10)11)3-2-4-9-6/h4-11,14,16,23,26H,12-13,15,17H2,1-3H3,(H,41,45);2-21,29,35H,22,33H2,1H3;4-11,17,23H,12H2,1-3H3,(H2,26,27,30);4-11,15,23H,12H2,1-3H3;2-4H,1H3,(H,10,11)/t23-,26+;29-;17-;15-;/m0000./s1.

What are the key properties of 2-methoxycarbonylpyridine-3-carboxylic acid;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 3-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-2-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?

2-methoxycarbonylpyridine-3-carboxylic acid;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 3-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-2-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate has a molecular weight of 2220.29 g/mol, XLogP of 12.71, 29 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxycarbonylpyridine-3-carboxylic acid;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 3-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-2-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 164948285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).