CID 158780682

C27H59B2N12O4P3 — CID 158780682

IUPAC—
SMILESCN1CCCC(c2nc(CN)no2)C1.C[B]N1CCCC(c2nc(CN)no2)C1.C[B]O.NCc1noc(C2CCCNC2)n1.P.P.P
InChIInChI=1S/C9H16BN4O.C9H16N4O.C8H14N4O.CH4BO.3H3P/c1-10-14-4-2-3-7(6-14)9-12-8(5-11)13-15-9;1-13-4-2-3-7(6-13)9-11-8(5-10)12-14-9;9-4-7-11-8(13-12-7)6-2-1-3-10-5-6;1-2-3;;;/h7H,2-6,11H2,1H3;7H,2-6,10H2,1H3;6,10H,1-5,9H2;3H,1H3;3*1H3
InChIKeyRJODKEQIUMDRES-UHFFFAOYSA-N
MW730.39 g/mol
LogP0.53
Rot. Bonds7

About CID 158780682

CID 158780682 (PubChem CID 158780682) has the molecular formula C27H59B2N12O4P3 and a molecular weight of 730.39 g/mol.

Molecular Properties

Compound NameCID 158780682
PubChem CID158780682
Molecular FormulaC27H59B2N12O4P3
Molecular Weight730.39 g/mol
Exact Mass730.42
IUPAC Name—
SMILESCN1CCCC(c2nc(CN)no2)C1.C[B]N1CCCC(c2nc(CN)no2)C1.C[B]O.NCc1noc(C2CCCNC2)n1.P.P.P
InChIInChI=1S/C9H16BN4O.C9H16N4O.C8H14N4O.CH4BO.3H3P/c1-10-14-4-2-3-7(6-14)9-12-8(5-11)13-15-9;1-13-4-2-3-7(6-13)9-11-8(5-10)12-14-9;9-4-7-11-8(13-12-7)6-2-1-3-10-5-6;1-2-3;;;/h7H,2-6,11H2,1H3;7H,2-6,10H2,1H3;6,10H,1-5,9H2;3H,1H3;3*1H3
InChIKeyRJODKEQIUMDRES-UHFFFAOYSA-N
XLogP0.53
TPSA233.56 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.39
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

CID 157221926
CID 157221926
5-(1-methylpiperidin-3-yl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 115077691
3-ethyl-5-piperidin-3-yl-1,2,4-oxadiazole
CID 19886311
3-[(1-ethylpiperidin-3-yl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole
CID 115080750
5-[(3S)-piperidin-3-yl]-3-(propoxymethyl)-1,2,4-oxadiazole
CID 104911775
N-methyl-1-(5-piperidin-3-yl-1,2,4-oxadiazol-3-yl)methanamine
CID 115077717
3-(2,2-dimethylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 96690532
3-(2-ethoxyethyl)-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 106814721
N,N-diethyl-2-[5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 28526049
5-[(3R)-piperidin-3-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 104911956
5-(1-methylpyrrolidin-3-yl)-3-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 115077005
4-methyl-2-(5-piperidin-3-yl-1,2,4-oxadiazol-3-yl)morpholine
CID 79077245

Frequently Asked Questions

What is the IUPAC name of CID 158780682?
The IUPAC name of CID 158780682 (CID 158780682) is not available.
What is the SMILES notation for CID 158780682?
The canonical SMILES for CID 158780682 is CN1CCCC(c2nc(CN)no2)C1.C[B]N1CCCC(c2nc(CN)no2)C1.C[B]O.NCc1noc(C2CCCNC2)n1.P.P.P.
What is the InChIKey of CID 158780682?
The InChIKey is RJODKEQIUMDRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BN4O.C9H16N4O.C8H14N4O.CH4BO.3H3P/c1-10-14-4-2-3-7(6-14)9-12-8(5-11)13-15-9;1-13-4-2-3-7(6-13)9-11-8(5-10)12-14-9;9-4-7-11-8(13-12-7)6-2-1-3-10-5-6;1-2-3;;;/h7H,2-6,11H2,1H3;7H,2-6,10H2,1H3;6,10H,1-5,9H2;3H,1H3;3*1H3.
What are the key properties of CID 158780682?
CID 158780682 has a molecular weight of 730.39 g/mol, XLogP of 0.53, 7 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158780682 is sourced from PubChem (CID 158780682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).