CID 58198193

C24H26BrN3O — CID 58198193

IUPAC—
SMILESCN1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H26BrN3O/c1-28-21(29)24(27-22(28)26)20-14-19(25)8-7-18(20)15-23(24)11-9-17(10-12-23)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13,15H2,1H3,(H2,26,27)
InChIKeyDVQDBYSERQPLTM-UHFFFAOYSA-N
MW452.40 g/mol
LogP4.41
Rot. Bonds2

About CID 58198193

CID 58198193 (PubChem CID 58198193) has the molecular formula C24H26BrN3O and a molecular weight of 452.40 g/mol.

Molecular Properties

Compound NameCID 58198193
PubChem CID58198193
Molecular FormulaC24H26BrN3O
Molecular Weight452.40 g/mol
Exact Mass451.13
IUPAC Name—
SMILESCN1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H26BrN3O/c1-28-21(29)24(27-22(28)26)20-14-19(25)8-7-18(20)15-23(24)11-9-17(10-12-23)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13,15H2,1H3,(H2,26,27)
InChIKeyDVQDBYSERQPLTM-UHFFFAOYSA-N
XLogP4.41
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 58198193?
The IUPAC name of CID 58198193 (CID 58198193) is not available.
What is the SMILES notation for CID 58198193?
The canonical SMILES for CID 58198193 is CN1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCC(Cc2ccccc2)CC1.
What is the InChIKey of CID 58198193?
The InChIKey is DVQDBYSERQPLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O/c1-28-21(29)24(27-22(28)26)20-14-19(25)8-7-18(20)15-23(24)11-9-17(10-12-23)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13,15H2,1H3,(H2,26,27).
What are the key properties of CID 58198193?
CID 58198193 has a molecular weight of 452.40 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58198193 is sourced from PubChem (CID 58198193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).