CID 157364276

C99H110BClN25O16 — CID 157364276

IUPAC—
SMILESCC(C)(C)OC(=O)Nc1cccc(N2C(=O)Cc3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Cl.COc1cc(-n2c(=O)n(-c3cccc(N)c3)c3ncnc(N)c32)ccc1C.COc1cc(-n2c(=O)n(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c3ncnc(N)c32)ccc1C.COc1cc(-n2c(=O)n(-c3cccc(NC(=O)OC(C)(C)C)c3)c3ncnc(N)c32)ccc1C.COc1cc(O[B]O)ccc1C
InChIInChI=1S/C25H27N7O3.C24H26N6O4.C19H18N6O2.C17H19N5O3.C8H10BO3.C6H10ClNO/c1-16-10-11-19(14-20(16)35-4)31-22-23(26)27-15-28-24(22)32(25(31)34)18-8-5-7-17(13-18)29-21(33)9-6-12-30(2)3;1-14-9-10-17(12-18(14)33-5)29-19-20(25)26-13-27-21(19)30(23(29)32)16-8-6-7-15(11-16)28-22(31)34-24(2,3)4;1-11-6-7-14(9-15(11)27-2)24-16-17(21)22-10-23-18(16)25(19(24)26)13-5-3-4-12(20)8-13;1-17(2,3)25-16(24)21-10-5-4-6-11(7-10)22-13(23)8-12-14(18)19-9-20-15(12)22;1-6-3-4-7(12-9-10)5-8(6)11-2;1-8(2)5-3-4-6(7)9/h5-11,13-15H,12H2,1-4H3,(H,29,33)(H2,26,27,28);6-13H,1-5H3,(H,28,31)(H2,25,26,27);3-10H,20H2,1-2H3,(H2,21,22,23);4-7,9H,8H2,1-3H3,(H,21,24)(H2,18,19,20);3-5,10H,1-2H3;3-4H,5H2,1-2H3/b9-6+;;;;;4-3+
InChIKeyQLXHSDYOABWWFW-PNNHRWQZSA-N
MW1952.39 g/mol
LogP12.80
Rot. Bonds22

About CID 157364276

CID 157364276 (PubChem CID 157364276) has the molecular formula C99H110BClN25O16 and a molecular weight of 1952.39 g/mol.

Molecular Properties

Compound NameCID 157364276
PubChem CID157364276
Molecular FormulaC99H110BClN25O16
Molecular Weight1952.39 g/mol
Exact Mass1950.83
IUPAC Name—
SMILESCC(C)(C)OC(=O)Nc1cccc(N2C(=O)Cc3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Cl.COc1cc(-n2c(=O)n(-c3cccc(N)c3)c3ncnc(N)c32)ccc1C.COc1cc(-n2c(=O)n(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c3ncnc(N)c32)ccc1C.COc1cc(-n2c(=O)n(-c3cccc(NC(=O)OC(C)(C)C)c3)c3ncnc(N)c32)ccc1C.COc1cc(O[B]O)ccc1C
InChIInChI=1S/C25H27N7O3.C24H26N6O4.C19H18N6O2.C17H19N5O3.C8H10BO3.C6H10ClNO/c1-16-10-11-19(14-20(16)35-4)31-22-23(26)27-15-28-24(22)32(25(31)34)18-8-5-7-17(13-18)29-21(33)9-6-12-30(2)3;1-14-9-10-17(12-18(14)33-5)29-19-20(25)26-13-27-21(19)30(23(29)32)16-8-6-7-15(11-16)28-22(31)34-24(2,3)4;1-11-6-7-14(9-15(11)27-2)24-16-17(21)22-10-23-18(16)25(19(24)26)13-5-3-4-12(20)8-13;1-17(2,3)25-16(24)21-10-5-4-6-11(7-10)22-13(23)8-12-14(18)19-9-20-15(12)22;1-6-3-4-7(12-9-10)5-8(6)11-2;1-8(2)5-3-4-6(7)9/h5-11,13-15H,12H2,1-4H3,(H,29,33)(H2,26,27,28);6-13H,1-5H3,(H,28,31)(H2,25,26,27);3-10H,20H2,1-2H3,(H2,21,22,23);4-7,9H,8H2,1-3H3,(H,21,24)(H2,18,19,20);3-5,10H,1-2H3;3-4H,5H2,1-2H3/b9-6+;;;;;4-3+
InChIKeyQLXHSDYOABWWFW-PNNHRWQZSA-N
XLogP12.80
TPSA530.01 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds22
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001952.39
LogP ≤ 512.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157364276?
The IUPAC name of CID 157364276 (CID 157364276) is not available.
What is the SMILES notation for CID 157364276?
The canonical SMILES for CID 157364276 is CC(C)(C)OC(=O)Nc1cccc(N2C(=O)Cc3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Cl.COc1cc(-n2c(=O)n(-c3cccc(N)c3)c3ncnc(N)c32)ccc1C.COc1cc(-n2c(=O)n(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c3ncnc(N)c32)ccc1C.COc1cc(-n2c(=O)n(-c3cccc(NC(=O)OC(C)(C)C)c3)c3ncnc(N)c32)ccc1C.COc1cc(O[B]O)ccc1C.
What is the InChIKey of CID 157364276?
The InChIKey is QLXHSDYOABWWFW-PNNHRWQZSA-N. The full InChI is InChI=1S/C25H27N7O3.C24H26N6O4.C19H18N6O2.C17H19N5O3.C8H10BO3.C6H10ClNO/c1-16-10-11-19(14-20(16)35-4)31-22-23(26)27-15-28-24(22)32(25(31)34)18-8-5-7-17(13-18)29-21(33)9-6-12-30(2)3;1-14-9-10-17(12-18(14)33-5)29-19-20(25)26-13-27-21(19)30(23(29)32)16-8-6-7-15(11-16)28-22(31)34-24(2,3)4;1-11-6-7-14(9-15(11)27-2)24-16-17(21)22-10-23-18(16)25(19(24)26)13-5-3-4-12(20)8-13;1-17(2,3)25-16(24)21-10-5-4-6-11(7-10)22-13(23)8-12-14(18)19-9-20-15(12)22;1-6-3-4-7(12-9-10)5-8(6)11-2;1-8(2)5-3-4-6(7)9/h5-11,13-15H,12H2,1-4H3,(H,29,33)(H2,26,27,28);6-13H,1-5H3,(H,28,31)(H2,25,26,27);3-10H,20H2,1-2H3,(H2,21,22,23);4-7,9H,8H2,1-3H3,(H,21,24)(H2,18,19,20);3-5,10H,1-2H3;3-4H,5H2,1-2H3/b9-6+;;;;;4-3+.
What are the key properties of CID 157364276?
CID 157364276 has a molecular weight of 1952.39 g/mol, XLogP of 12.80, 22 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157364276 is sourced from PubChem (CID 157364276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).