CID 58197507

C24H26BrN3O — CID 58197507

IUPAC—
SMILESCC(C)N1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C24H26BrN3O/c1-15(2)28-21(29)24(27-22(28)26)20-13-19(25)8-7-18(20)14-23(24)11-9-16-5-3-4-6-17(16)10-12-23/h3-8,13,15H,9-12,14H2,1-2H3,(H2,26,27)
InChIKeyYXHCSMKGDYRUAO-UHFFFAOYSA-N
MW452.40 g/mol
LogP4.33
Rot. Bonds1

About CID 58197507

CID 58197507 (PubChem CID 58197507) has the molecular formula C24H26BrN3O and a molecular weight of 452.40 g/mol.

Molecular Properties

Compound NameCID 58197507
PubChem CID58197507
Molecular FormulaC24H26BrN3O
Molecular Weight452.40 g/mol
Exact Mass451.13
IUPAC Name—
SMILESCC(C)N1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C24H26BrN3O/c1-15(2)28-21(29)24(27-22(28)26)20-13-19(25)8-7-18(20)14-23(24)11-9-16-5-3-4-6-17(16)10-12-23/h3-8,13,15H,9-12,14H2,1-2H3,(H2,26,27)
InChIKeyYXHCSMKGDYRUAO-UHFFFAOYSA-N
XLogP4.33
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 58197507?
The IUPAC name of CID 58197507 (CID 58197507) is not available.
What is the SMILES notation for CID 58197507?
The canonical SMILES for CID 58197507 is CC(C)N1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCc2ccccc2CC1.
What is the InChIKey of CID 58197507?
The InChIKey is YXHCSMKGDYRUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O/c1-15(2)28-21(29)24(27-22(28)26)20-13-19(25)8-7-18(20)14-23(24)11-9-16-5-3-4-6-17(16)10-12-23/h3-8,13,15H,9-12,14H2,1-2H3,(H2,26,27).
What are the key properties of CID 58197507?
CID 58197507 has a molecular weight of 452.40 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197507 is sourced from PubChem (CID 58197507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).