sodium;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate

C73H70BrN8NaO11 — CID 160505896

IUPACsodium;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Br)cc1NC(=O)c1cncc(-c2ccccc2)c1.CC(C)(C)OC(=O)c1ccc(N2CCOCC2)cc1NC(=O)c1cncc(-c2ccccc2)c1.O=C(Nc1cc(N2CCOCC2)ccc1C(=O)[O-])c1cncc(-c2ccccc2)c1.[Na+]
InChIInChI=1S/C27H29N3O4.C23H21BrN2O3.C23H21N3O4.Na/c1-27(2,3)34-26(32)23-10-9-22(30-11-13-33-14-12-30)16-24(23)29-25(31)21-15-20(17-28-18-21)19-7-5-4-6-8-19;1-23(2,3)29-22(28)19-10-9-18(24)12-20(19)26-21(27)17-11-16(13-25-14-17)15-7-5-4-6-8-15;27-22(18-12-17(14-24-15-18)16-4-2-1-3-5-16)25-21-13-19(6-7-20(21)23(28)29)26-8-10-30-11-9-26;/h4-10,15-18H,11-14H2,1-3H3,(H,29,31);4-14H,1-3H3,(H,26,27);1-7,12-15H,8-11H2,(H,25,27)(H,28,29);/q;;;+1/p-1
InChIKeyQSJYZVGUQGANDA-UHFFFAOYSA-M
MW1338.30 g/mol
LogP9.72
Rot. Bonds14

About sodium;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate

sodium;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate (PubChem CID 160505896) has the molecular formula C73H70BrN8NaO11 and a molecular weight of 1338.30 g/mol. Its IUPAC name is sodium;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namesodium;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
PubChem CID160505896
Molecular FormulaC73H70BrN8NaO11
Molecular Weight1338.30 g/mol
Exact Mass1336.42
IUPAC Namesodium;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Br)cc1NC(=O)c1cncc(-c2ccccc2)c1.CC(C)(C)OC(=O)c1ccc(N2CCOCC2)cc1NC(=O)c1cncc(-c2ccccc2)c1.O=C(Nc1cc(N2CCOCC2)ccc1C(=O)[O-])c1cncc(-c2ccccc2)c1.[Na+]
InChIInChI=1S/C27H29N3O4.C23H21BrN2O3.C23H21N3O4.Na/c1-27(2,3)34-26(32)23-10-9-22(30-11-13-33-14-12-30)16-24(23)29-25(31)21-15-20(17-28-18-21)19-7-5-4-6-8-19;1-23(2,3)29-22(28)19-10-9-18(24)12-20(19)26-21(27)17-11-16(13-25-14-17)15-7-5-4-6-8-15;27-22(18-12-17(14-24-15-18)16-4-2-1-3-5-16)25-21-13-19(6-7-20(21)23(28)29)26-8-10-30-11-9-26;/h4-10,15-18H,11-14H2,1-3H3,(H,29,31);4-14H,1-3H3,(H,26,27);1-7,12-15H,8-11H2,(H,25,27)(H,28,29);/q;;;+1/p-1
InChIKeyQSJYZVGUQGANDA-UHFFFAOYSA-M
XLogP9.72
TPSA243.64 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.30
LogP ≤ 59.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze sodium;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The IUPAC name of sodium;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate (CID 160505896) is sodium;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate.
What is the SMILES notation for sodium;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The canonical SMILES for sodium;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(Br)cc1NC(=O)c1cncc(-c2ccccc2)c1.CC(C)(C)OC(=O)c1ccc(N2CCOCC2)cc1NC(=O)c1cncc(-c2ccccc2)c1.O=C(Nc1cc(N2CCOCC2)ccc1C(=O)[O-])c1cncc(-c2ccccc2)c1.[Na+].
What is the InChIKey of sodium;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The InChIKey is QSJYZVGUQGANDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29N3O4.C23H21BrN2O3.C23H21N3O4.Na/c1-27(2,3)34-26(32)23-10-9-22(30-11-13-33-14-12-30)16-24(23)29-25(31)21-15-20(17-28-18-21)19-7-5-4-6-8-19;1-23(2,3)29-22(28)19-10-9-18(24)12-20(19)26-21(27)17-11-16(13-25-14-17)15-7-5-4-6-8-15;27-22(18-12-17(14-24-15-18)16-4-2-1-3-5-16)25-21-13-19(6-7-20(21)23(28)29)26-8-10-30-11-9-26;/h4-10,15-18H,11-14H2,1-3H3,(H,29,31);4-14H,1-3H3,(H,26,27);1-7,12-15H,8-11H2,(H,25,27)(H,28,29);/q;;;+1/p-1.
What are the key properties of sodium;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
sodium;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate has a molecular weight of 1338.30 g/mol, XLogP of 9.72, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-morpholin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 160505896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).