CID 89127176

C22H33BN4O — CID 89127176

IUPAC—
SMILES[B]N1CCC(CCc2noc3c(CN(C)C)c(N4CCCCC4)ccc23)CC1
InChIInChI=1S/C22H33BN4O/c1-25(2)16-19-21(26-12-4-3-5-13-26)9-7-18-20(24-28-22(18)19)8-6-17-10-14-27(23)15-11-17/h7,9,17H,3-6,8,10-16H2,1-2H3
InChIKeyLWXISIPOEXIOJT-UHFFFAOYSA-N
MW380.35 g/mol
LogP3.61
Rot. Bonds6

About CID 89127176

CID 89127176 (PubChem CID 89127176) has the molecular formula C22H33BN4O and a molecular weight of 380.35 g/mol.

Molecular Properties

Compound NameCID 89127176
PubChem CID89127176
Molecular FormulaC22H33BN4O
Molecular Weight380.35 g/mol
Exact Mass380.27
IUPAC Name—
SMILES[B]N1CCC(CCc2noc3c(CN(C)C)c(N4CCCCC4)ccc23)CC1
InChIInChI=1S/C22H33BN4O/c1-25(2)16-19-21(26-12-4-3-5-13-26)9-7-18-20(24-28-22(18)19)8-6-17-10-14-27(23)15-11-17/h7,9,17H,3-6,8,10-16H2,1-2H3
InChIKeyLWXISIPOEXIOJT-UHFFFAOYSA-N
XLogP3.61
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 89127176?
The IUPAC name of CID 89127176 (CID 89127176) is not available.
What is the SMILES notation for CID 89127176?
The canonical SMILES for CID 89127176 is [B]N1CCC(CCc2noc3c(CN(C)C)c(N4CCCCC4)ccc23)CC1.
What is the InChIKey of CID 89127176?
The InChIKey is LWXISIPOEXIOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BN4O/c1-25(2)16-19-21(26-12-4-3-5-13-26)9-7-18-20(24-28-22(18)19)8-6-17-10-14-27(23)15-11-17/h7,9,17H,3-6,8,10-16H2,1-2H3.
What are the key properties of CID 89127176?
CID 89127176 has a molecular weight of 380.35 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89127176 is sourced from PubChem (CID 89127176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).