CID 136607130

C26H32BN5O2 — CID 136607130

IUPAC—
SMILES[B]c1cnn2c(NCC3CCN(C(=O)C4CCCCCC4)CC3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C26H32BN5O2/c27-21-17-29-32-24(15-22(30-25(21)32)20-9-5-6-10-23(20)33)28-16-18-11-13-31(14-12-18)26(34)19-7-3-1-2-4-8-19/h5-6,9-10,15,17-19,28,33H,1-4,7-8,11-14,16H2
InChIKeyJIWCDRKTGSGRPS-UHFFFAOYSA-N
MW457.39 g/mol
LogP3.52
Rot. Bonds5

About CID 136607130

CID 136607130 (PubChem CID 136607130) has the molecular formula C26H32BN5O2 and a molecular weight of 457.39 g/mol.

Molecular Properties

Compound NameCID 136607130
PubChem CID136607130
Molecular FormulaC26H32BN5O2
Molecular Weight457.39 g/mol
Exact Mass457.26
IUPAC Name—
SMILES[B]c1cnn2c(NCC3CCN(C(=O)C4CCCCCC4)CC3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C26H32BN5O2/c27-21-17-29-32-24(15-22(30-25(21)32)20-9-5-6-10-23(20)33)28-16-18-11-13-31(14-12-18)26(34)19-7-3-1-2-4-8-19/h5-6,9-10,15,17-19,28,33H,1-4,7-8,11-14,16H2
InChIKeyJIWCDRKTGSGRPS-UHFFFAOYSA-N
XLogP3.52
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 136607130?
The IUPAC name of CID 136607130 (CID 136607130) is not available.
What is the SMILES notation for CID 136607130?
The canonical SMILES for CID 136607130 is [B]c1cnn2c(NCC3CCN(C(=O)C4CCCCCC4)CC3)cc(-c3ccccc3O)nc12.
What is the InChIKey of CID 136607130?
The InChIKey is JIWCDRKTGSGRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BN5O2/c27-21-17-29-32-24(15-22(30-25(21)32)20-9-5-6-10-23(20)33)28-16-18-11-13-31(14-12-18)26(34)19-7-3-1-2-4-8-19/h5-6,9-10,15,17-19,28,33H,1-4,7-8,11-14,16H2.
What are the key properties of CID 136607130?
CID 136607130 has a molecular weight of 457.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136607130 is sourced from PubChem (CID 136607130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).