CID 157221926

C33H78B2N9O3P3 — CID 157221926

IUPAC—
SMILESC.C.C.C.C.C[B]C.C[B]N1CCCC(c2nc(C)no2)C1.Cc1noc(C2CCCN(C)C2)n1.Cc1noc(C2CCCNC2)n1.P.P.P
InChIInChI=1S/C9H15BN3O.C9H15N3O.C8H13N3O.C2H6B.5CH4.3H3P/c1-7-11-9(14-12-7)8-4-3-5-13(6-8)10-2;1-7-10-9(13-11-7)8-4-3-5-12(2)6-8;1-6-10-8(12-11-6)7-3-2-4-9-5-7;1-3-2;;;;;;;;/h8H,3-6H2,1-2H3;8H,3-6H2,1-2H3;7,9H,2-5H2,1H3;1-2H3;5*1H4;3*1H3
InChIKeyRUAMDMFQBICNES-UHFFFAOYSA-N
MW763.59 g/mol
LogP7.40
Rot. Bonds4

About CID 157221926

CID 157221926 (PubChem CID 157221926) has the molecular formula C33H78B2N9O3P3 and a molecular weight of 763.59 g/mol.

Molecular Properties

Compound NameCID 157221926
PubChem CID157221926
Molecular FormulaC33H78B2N9O3P3
Molecular Weight763.59 g/mol
Exact Mass763.56
IUPAC Name—
SMILESC.C.C.C.C.C[B]C.C[B]N1CCCC(c2nc(C)no2)C1.Cc1noc(C2CCCN(C)C2)n1.Cc1noc(C2CCCNC2)n1.P.P.P
InChIInChI=1S/C9H15BN3O.C9H15N3O.C8H13N3O.C2H6B.5CH4.3H3P/c1-7-11-9(14-12-7)8-4-3-5-13(6-8)10-2;1-7-10-9(13-11-7)8-4-3-5-12(2)6-8;1-6-10-8(12-11-6)7-3-2-4-9-5-7;1-3-2;;;;;;;;/h8H,3-6H2,1-2H3;8H,3-6H2,1-2H3;7,9H,2-5H2,1H3;1-2H3;5*1H4;3*1H3
InChIKeyRUAMDMFQBICNES-UHFFFAOYSA-N
XLogP7.40
TPSA135.27 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.59
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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CID 158780682
5-(1-methylpiperidin-3-yl)-3-piperidin-3-yl-1,2,4-oxadiazole
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CID 92845934
5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole
CID 97179514
4-methyl-2-(5-piperidin-3-yl-1,2,4-oxadiazol-3-yl)morpholine
CID 79077245
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119399723
5-(1-methylpyrrolidin-3-yl)-3-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 115077005
3-[(1-ethylpiperidin-3-yl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole
CID 115080750
CID 59268978
CID 59268978
3-ethyl-5-piperidin-3-yl-1,2,4-oxadiazole
CID 19886311
CID 161117119
CID 161117119
3,5-di(piperidin-3-yl)-1,2,4-oxadiazole
CID 115077690

Frequently Asked Questions

What is the IUPAC name of CID 157221926?
The IUPAC name of CID 157221926 (CID 157221926) is not available.
What is the SMILES notation for CID 157221926?
The canonical SMILES for CID 157221926 is C.C.C.C.C.C[B]C.C[B]N1CCCC(c2nc(C)no2)C1.Cc1noc(C2CCCN(C)C2)n1.Cc1noc(C2CCCNC2)n1.P.P.P.
What is the InChIKey of CID 157221926?
The InChIKey is RUAMDMFQBICNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BN3O.C9H15N3O.C8H13N3O.C2H6B.5CH4.3H3P/c1-7-11-9(14-12-7)8-4-3-5-13(6-8)10-2;1-7-10-9(13-11-7)8-4-3-5-12(2)6-8;1-6-10-8(12-11-6)7-3-2-4-9-5-7;1-3-2;;;;;;;;/h8H,3-6H2,1-2H3;8H,3-6H2,1-2H3;7,9H,2-5H2,1H3;1-2H3;5*1H4;3*1H3.
What are the key properties of CID 157221926?
CID 157221926 has a molecular weight of 763.59 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157221926 is sourced from PubChem (CID 157221926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).