CID 159814876

C18H38B10N3O7P3 — CID 159814876

IUPAC—
SMILESCC1COCCN1P.O=C1CCCOC1.O=C1COCCN1P.OC1COCCN1P.[B].[B]B([B])[B].[B][B].[B][B][B]
InChIInChI=1S/C5H12NOP.C5H8O2.C4H10NO2P.C4H8NO2P.B4.B3.B2.B/c1-5-4-7-3-2-6(5)8;6-5-2-1-3-7-4-5;2*6-4-3-7-2-1-5(4)8;1-4(2)3;1-3-2;1-2;/h5H,2-4,8H2,1H3;1-4H2;4,6H,1-3,8H2;1-3,8H2;;;;
InChIKeySWTMEWBDIMANAW-UHFFFAOYSA-N
MW609.56 g/mol
LogP-3.88
Rot. Bonds

About CID 159814876

CID 159814876 (PubChem CID 159814876) has the molecular formula C18H38B10N3O7P3 and a molecular weight of 609.56 g/mol.

Molecular Properties

Compound NameCID 159814876
PubChem CID159814876
Molecular FormulaC18H38B10N3O7P3
Molecular Weight609.56 g/mol
Exact Mass611.29
IUPAC Name—
SMILESCC1COCCN1P.O=C1CCCOC1.O=C1COCCN1P.OC1COCCN1P.[B].[B]B([B])[B].[B][B].[B][B][B]
InChIInChI=1S/C5H12NOP.C5H8O2.C4H10NO2P.C4H8NO2P.B4.B3.B2.B/c1-5-4-7-3-2-6(5)8;6-5-2-1-3-7-4-5;2*6-4-3-7-2-1-5(4)8;1-4(2)3;1-3-2;1-2;/h5H,2-4,8H2,1H3;1-4H2;4,6H,1-3,8H2;1-3,8H2;;;;
InChIKeySWTMEWBDIMANAW-UHFFFAOYSA-N
XLogP-3.88
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.56
LogP ≤ 5-3.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 159814876 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;4-phosphanylmorpholin-3-one
CID 143048322
oxacycloundecan-3-one
CID 150542000
oxecan-3-one
CID 172740558
3-methyl-N-propan-2-yl-1,4-oxazepane-4-carboxamide
CID 130834986
3-[(3-methylmorpholine-4-carbonyl)amino]propanoic acid
CID 61209883
2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile
CID 131197800
4-[(3-methylmorpholin-4-yl)methyl]benzohydrazide
CID 63574051
3-(3-methylmorpholin-4-yl)propanoic acid
CID 43542324
4-methyl-2-[(3-methylmorpholin-4-yl)methyl]cyclohexan-1-one
CID 62612861
2-[(3-methylmorpholin-4-yl)methyl]cycloheptan-1-one
CID 62613023
2-methoxy-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 130847241
4-[(3R)-3-methylmorpholin-4-yl]-4-oxobutanoic acid
CID 93111439

Frequently Asked Questions

What is the IUPAC name of CID 159814876?
The IUPAC name of CID 159814876 (CID 159814876) is not available.
What is the SMILES notation for CID 159814876?
The canonical SMILES for CID 159814876 is CC1COCCN1P.O=C1CCCOC1.O=C1COCCN1P.OC1COCCN1P.[B].[B]B([B])[B].[B][B].[B][B][B].
What is the InChIKey of CID 159814876?
The InChIKey is SWTMEWBDIMANAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12NOP.C5H8O2.C4H10NO2P.C4H8NO2P.B4.B3.B2.B/c1-5-4-7-3-2-6(5)8;6-5-2-1-3-7-4-5;2*6-4-3-7-2-1-5(4)8;1-4(2)3;1-3-2;1-2;/h5H,2-4,8H2,1H3;1-4H2;4,6H,1-3,8H2;1-3,8H2;;;;.
What are the key properties of CID 159814876?
CID 159814876 has a molecular weight of 609.56 g/mol, XLogP of -3.88, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159814876 is sourced from PubChem (CID 159814876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).