CID 159374331

C30H36BBrN13O2S — CID 159374331

IUPAC—
SMILESBrc1ccc2c(/N=C3/CC4(CN5CCC4CC5)ON3)ncnn12.[B]=NS.c1cc2c(/N=C3/CC4(CN5CCC4CC5)ON3)ncnn2c1
InChIInChI=1S/C15H17BrN6O.C15H18N6O.BHNS/c16-12-2-1-11-14(17-9-18-22(11)12)19-13-7-15(23-20-13)8-21-5-3-10(15)4-6-21;1-2-12-14(16-10-17-21(12)5-1)18-13-8-15(22-19-13)9-20-6-3-11(15)4-7-20;1-2-3/h1-2,9-10H,3-8H2,(H,17,18,19,20);1-2,5,10-11H,3-4,6-9H2,(H,16,17,18,19);3H
InChIKeyHHHUQSNQPZTXIZ-UHFFFAOYSA-N
MW733.49 g/mol
LogP3.24
Rot. Bonds2

About CID 159374331

CID 159374331 (PubChem CID 159374331) has the molecular formula C30H36BBrN13O2S and a molecular weight of 733.49 g/mol.

Molecular Properties

Compound NameCID 159374331
PubChem CID159374331
Molecular FormulaC30H36BBrN13O2S
Molecular Weight733.49 g/mol
Exact Mass732.21
IUPAC Name—
SMILESBrc1ccc2c(/N=C3/CC4(CN5CCC4CC5)ON3)ncnn12.[B]=NS.c1cc2c(/N=C3/CC4(CN5CCC4CC5)ON3)ncnn2c1
InChIInChI=1S/C15H17BrN6O.C15H18N6O.BHNS/c16-12-2-1-11-14(17-9-18-22(11)12)19-13-7-15(23-20-13)8-21-5-3-10(15)4-6-21;1-2-12-14(16-10-17-21(12)5-1)18-13-8-15(22-19-13)9-20-6-3-11(15)4-7-20;1-2-3/h1-2,9-10H,3-8H2,(H,17,18,19,20);1-2,5,10-11H,3-4,6-9H2,(H,16,17,18,19);3H
InChIKeyHHHUQSNQPZTXIZ-UHFFFAOYSA-N
XLogP3.24
TPSA146.46 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.49
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159374331?
The IUPAC name of CID 159374331 (CID 159374331) is not available.
What is the SMILES notation for CID 159374331?
The canonical SMILES for CID 159374331 is Brc1ccc2c(/N=C3/CC4(CN5CCC4CC5)ON3)ncnn12.[B]=NS.c1cc2c(/N=C3/CC4(CN5CCC4CC5)ON3)ncnn2c1.
What is the InChIKey of CID 159374331?
The InChIKey is HHHUQSNQPZTXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN6O.C15H18N6O.BHNS/c16-12-2-1-11-14(17-9-18-22(11)12)19-13-7-15(23-20-13)8-21-5-3-10(15)4-6-21;1-2-12-14(16-10-17-21(12)5-1)18-13-8-15(22-19-13)9-20-6-3-11(15)4-7-20;1-2-3/h1-2,9-10H,3-8H2,(H,17,18,19,20);1-2,5,10-11H,3-4,6-9H2,(H,16,17,18,19);3H.
What are the key properties of CID 159374331?
CID 159374331 has a molecular weight of 733.49 g/mol, XLogP of 3.24, 2 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159374331 is sourced from PubChem (CID 159374331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).