CID 123955907

C25H29BrN4O3 — CID 123955907

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(C)N(C)C1=O.NC(=O)c1ccccn1
InChIInChI=1S/C19H23BrN2O2.C6H6N2O/c1-12-21-19(17(23)22(12)2)16-10-14(20)5-4-13(16)11-18(19)8-6-15(24-3)7-9-18;7-6(9)5-3-1-2-4-8-5/h4-5,10,15H,6-9,11H2,1-3H3;1-4H,(H2,7,9)
InChIKeyWNVKIWAJNKYNLJ-UHFFFAOYSA-N
MW513.44 g/mol
LogP3.85
Rot. Bonds2

About CID 123955907

CID 123955907 (PubChem CID 123955907) has the molecular formula C25H29BrN4O3 and a molecular weight of 513.44 g/mol.

Molecular Properties

Compound NameCID 123955907
PubChem CID123955907
Molecular FormulaC25H29BrN4O3
Molecular Weight513.44 g/mol
Exact Mass512.14
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(C)N(C)C1=O.NC(=O)c1ccccn1
InChIInChI=1S/C19H23BrN2O2.C6H6N2O/c1-12-21-19(17(23)22(12)2)16-10-14(20)5-4-13(16)11-18(19)8-6-15(24-3)7-9-18;7-6(9)5-3-1-2-4-8-5/h4-5,10,15H,6-9,11H2,1-3H3;1-4H,(H2,7,9)
InChIKeyWNVKIWAJNKYNLJ-UHFFFAOYSA-N
XLogP3.85
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 123955907?
The IUPAC name of CID 123955907 (CID 123955907) is not available.
What is the SMILES notation for CID 123955907?
The canonical SMILES for CID 123955907 is COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(C)N(C)C1=O.NC(=O)c1ccccn1.
What is the InChIKey of CID 123955907?
The InChIKey is WNVKIWAJNKYNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2.C6H6N2O/c1-12-21-19(17(23)22(12)2)16-10-14(20)5-4-13(16)11-18(19)8-6-15(24-3)7-9-18;7-6(9)5-3-1-2-4-8-5/h4-5,10,15H,6-9,11H2,1-3H3;1-4H,(H2,7,9).
What are the key properties of CID 123955907?
CID 123955907 has a molecular weight of 513.44 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123955907 is sourced from PubChem (CID 123955907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).