CID 159270109

C49H60BrN7O4 — CID 159270109

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C21N=C(N)N(C(C)(C)C)C1=O.COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(N)N(C(C)(C)C)C1=O
InChIInChI=1S/C28H32N4O2.C21H28BrN3O2/c1-26(2,3)32-24(33)28(31-25(32)30)23-15-20(19-7-5-6-18(14-19)17-29)8-9-21(23)16-27(28)12-10-22(34-4)11-13-27;1-19(2,3)25-17(26)21(24-18(25)23)16-11-14(22)6-5-13(16)12-20(21)9-7-15(27-4)8-10-20/h5-9,14-15,22H,10-13,16H2,1-4H3,(H2,30,31);5-6,11,15H,7-10,12H2,1-4H3,(H2,23,24)
InChIKeyKXPGUXJJFGZZSE-UHFFFAOYSA-N
MW890.97 g/mol
LogP8.24
Rot. Bonds3

About CID 159270109

CID 159270109 (PubChem CID 159270109) has the molecular formula C49H60BrN7O4 and a molecular weight of 890.97 g/mol.

Molecular Properties

Compound NameCID 159270109
PubChem CID159270109
Molecular FormulaC49H60BrN7O4
Molecular Weight890.97 g/mol
Exact Mass889.39
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C21N=C(N)N(C(C)(C)C)C1=O.COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(N)N(C(C)(C)C)C1=O
InChIInChI=1S/C28H32N4O2.C21H28BrN3O2/c1-26(2,3)32-24(33)28(31-25(32)30)23-15-20(19-7-5-6-18(14-19)17-29)8-9-21(23)16-27(28)12-10-22(34-4)11-13-27;1-19(2,3)25-17(26)21(24-18(25)23)16-11-14(22)6-5-13(16)12-20(21)9-7-15(27-4)8-10-20/h5-9,14-15,22H,10-13,16H2,1-4H3,(H2,30,31);5-6,11,15H,7-10,12H2,1-4H3,(H2,23,24)
InChIKeyKXPGUXJJFGZZSE-UHFFFAOYSA-N
XLogP8.24
TPSA159.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.97
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of CID 159270109?
The IUPAC name of CID 159270109 (CID 159270109) is not available.
What is the SMILES notation for CID 159270109?
The canonical SMILES for CID 159270109 is COC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C21N=C(N)N(C(C)(C)C)C1=O.COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(N)N(C(C)(C)C)C1=O.
What is the InChIKey of CID 159270109?
The InChIKey is KXPGUXJJFGZZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2.C21H28BrN3O2/c1-26(2,3)32-24(33)28(31-25(32)30)23-15-20(19-7-5-6-18(14-19)17-29)8-9-21(23)16-27(28)12-10-22(34-4)11-13-27;1-19(2,3)25-17(26)21(24-18(25)23)16-11-14(22)6-5-13(16)12-20(21)9-7-15(27-4)8-10-20/h5-9,14-15,22H,10-13,16H2,1-4H3,(H2,30,31);5-6,11,15H,7-10,12H2,1-4H3,(H2,23,24).
What are the key properties of CID 159270109?
CID 159270109 has a molecular weight of 890.97 g/mol, XLogP of 8.24, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159270109 is sourced from PubChem (CID 159270109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).