CID 87664540

C21H30BN3O2 — CID 87664540

IUPAC—
SMILES[B]c1c(C)cc(OCCCC2CCN(c3nc(C(C)C)no3)CC2)cc1C
InChIInChI=1S/C21H30BN3O2/c1-14(2)20-23-21(27-24-20)25-9-7-17(8-10-25)6-5-11-26-18-12-15(3)19(22)16(4)13-18/h12-14,17H,5-11H2,1-4H3
InChIKeyJNJAOBFXJWZGGS-UHFFFAOYSA-N
MW367.30 g/mol
LogP3.68
Rot. Bonds7

About CID 87664540

CID 87664540 (PubChem CID 87664540) has the molecular formula C21H30BN3O2 and a molecular weight of 367.30 g/mol.

Molecular Properties

Compound NameCID 87664540
PubChem CID87664540
Molecular FormulaC21H30BN3O2
Molecular Weight367.30 g/mol
Exact Mass367.24
IUPAC Name—
SMILES[B]c1c(C)cc(OCCCC2CCN(c3nc(C(C)C)no3)CC2)cc1C
InChIInChI=1S/C21H30BN3O2/c1-14(2)20-23-21(27-24-20)25-9-7-17(8-10-25)6-5-11-26-18-12-15(3)19(22)16(4)13-18/h12-14,17H,5-11H2,1-4H3
InChIKeyJNJAOBFXJWZGGS-UHFFFAOYSA-N
XLogP3.68
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87664540?
The IUPAC name of CID 87664540 (CID 87664540) is not available.
What is the SMILES notation for CID 87664540?
The canonical SMILES for CID 87664540 is [B]c1c(C)cc(OCCCC2CCN(c3nc(C(C)C)no3)CC2)cc1C.
What is the InChIKey of CID 87664540?
The InChIKey is JNJAOBFXJWZGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BN3O2/c1-14(2)20-23-21(27-24-20)25-9-7-17(8-10-25)6-5-11-26-18-12-15(3)19(22)16(4)13-18/h12-14,17H,5-11H2,1-4H3.
What are the key properties of CID 87664540?
CID 87664540 has a molecular weight of 367.30 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87664540 is sourced from PubChem (CID 87664540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).