8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate

C98H95Br2N13O19 — CID 158140592

IUPAC8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21.COC(=O)C(C)NC(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O.COC(=O)C(NC(=O)c1cn(Cc2ccccc2)c2ccc(Br)cc2c1=O)C(C)C.COC(=O)CNC(=O)c1cn(Cc2ccccc2)c2ccc(Br)cc2c1=O.COC(=O)CNC(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C23H23BrN2O4.C21H20N2O4.C20H17BrN2O4.C20H18N2O4.C14H17N5O3/c1-14(2)20(23(29)30-3)25-22(28)18-13-26(12-15-7-5-4-6-8-15)19-10-9-16(24)11-17(19)21(18)27;1-14(21(26)27-2)22-20(25)17-13-23(12-15-8-4-3-5-9-15)18-11-7-6-10-16(18)19(17)24;1-27-18(24)10-22-20(26)16-12-23(11-13-5-3-2-4-6-13)17-8-7-14(21)9-15(17)19(16)25;1-26-18(23)11-21-20(25)16-13-22(12-14-7-3-2-4-8-14)17-10-6-5-9-15(17)19(16)24;1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h4-11,13-14,20H,12H2,1-3H3,(H,25,28);3-11,13-14H,12H2,1-2H3,(H,22,25);2-9,12H,10-11H2,1H3,(H,22,26);2-10,13H,11-12H2,1H3,(H,21,25);7-8,15H,2-6H2,1H3,(H,21,22)
InChIKeyFTWRWDLHLAHNNW-UHFFFAOYSA-N
MW1918.72 g/mol
LogP10.67
Rot. Bonds24

About 8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate

8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate (PubChem CID 158140592) has the molecular formula C98H95Br2N13O19 and a molecular weight of 1918.72 g/mol. Its IUPAC name is 8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Name8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate
PubChem CID158140592
Molecular FormulaC98H95Br2N13O19
Molecular Weight1918.72 g/mol
Exact Mass1915.52
IUPAC Name8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21.COC(=O)C(C)NC(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O.COC(=O)C(NC(=O)c1cn(Cc2ccccc2)c2ccc(Br)cc2c1=O)C(C)C.COC(=O)CNC(=O)c1cn(Cc2ccccc2)c2ccc(Br)cc2c1=O.COC(=O)CNC(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C23H23BrN2O4.C21H20N2O4.C20H17BrN2O4.C20H18N2O4.C14H17N5O3/c1-14(2)20(23(29)30-3)25-22(28)18-13-26(12-15-7-5-4-6-8-15)19-10-9-16(24)11-17(19)21(18)27;1-14(21(26)27-2)22-20(25)17-13-23(12-15-8-4-3-5-9-15)18-11-7-6-10-16(18)19(17)24;1-27-18(24)10-22-20(26)16-12-23(11-13-5-3-2-4-6-13)17-8-7-14(21)9-15(17)19(16)25;1-26-18(23)11-21-20(25)16-13-22(12-14-7-3-2-4-8-14)17-10-6-5-9-15(17)19(16)24;1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h4-11,13-14,20H,12H2,1-3H3,(H,25,28);3-11,13-14H,12H2,1-2H3,(H,22,25);2-9,12H,10-11H2,1H3,(H,22,26);2-10,13H,11-12H2,1H3,(H,21,25);7-8,15H,2-6H2,1H3,(H,21,22)
InChIKeyFTWRWDLHLAHNNW-UHFFFAOYSA-N
XLogP10.67
TPSA409.95 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001918.72
LogP ≤ 510.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate?
The IUPAC name of 8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate (CID 158140592) is 8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate.
What is the SMILES notation for 8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate?
The canonical SMILES for 8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21.COC(=O)C(C)NC(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O.COC(=O)C(NC(=O)c1cn(Cc2ccccc2)c2ccc(Br)cc2c1=O)C(C)C.COC(=O)CNC(=O)c1cn(Cc2ccccc2)c2ccc(Br)cc2c1=O.COC(=O)CNC(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate?
The InChIKey is FTWRWDLHLAHNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O4.C21H20N2O4.C20H17BrN2O4.C20H18N2O4.C14H17N5O3/c1-14(2)20(23(29)30-3)25-22(28)18-13-26(12-15-7-5-4-6-8-15)19-10-9-16(24)11-17(19)21(18)27;1-14(21(26)27-2)22-20(25)17-13-23(12-15-8-4-3-5-9-15)18-11-7-6-10-16(18)19(17)24;1-27-18(24)10-22-20(26)16-12-23(11-13-5-3-2-4-6-13)17-8-7-14(21)9-15(17)19(16)25;1-26-18(23)11-21-20(25)16-13-22(12-14-7-3-2-4-8-14)17-10-6-5-9-15(17)19(16)24;1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h4-11,13-14,20H,12H2,1-3H3,(H,25,28);3-11,13-14H,12H2,1-2H3,(H,22,25);2-9,12H,10-11H2,1H3,(H,22,26);2-10,13H,11-12H2,1H3,(H,21,25);7-8,15H,2-6H2,1H3,(H,21,22).
What are the key properties of 8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate?
8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate has a molecular weight of 1918.72 g/mol, XLogP of 10.67, 24 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate is sourced from PubChem (CID 158140592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).