CID 158277695

C25H36B2N2O6 — CID 158277695

IUPAC—
SMILESC.CCOC(=O)C1[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]12.CCOC(=O)C1[C@H]2CNC[C@@H]12.[B][B]
InChIInChI=1S/C16H19NO4.C8H13NO2.CH4.B2/c1-2-20-15(18)14-12-8-17(9-13(12)14)16(19)21-10-11-6-4-3-5-7-11;1-2-11-8(10)7-5-3-9-4-6(5)7;;1-2/h3-7,12-14H,2,8-10H2,1H3;5-7,9H,2-4H2,1H3;1H4;/t12-,13+,14?;5-,6+,7?;;
InChIKeyQYIUXWCBRGHIFF-PSOGRESNSA-N
MW482.20 g/mol
LogP1.95
Rot. Bonds6

About CID 158277695

CID 158277695 (PubChem CID 158277695) has the molecular formula C25H36B2N2O6 and a molecular weight of 482.20 g/mol.

Molecular Properties

Compound NameCID 158277695
PubChem CID158277695
Molecular FormulaC25H36B2N2O6
Molecular Weight482.20 g/mol
Exact Mass482.28
IUPAC Name—
SMILESC.CCOC(=O)C1[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]12.CCOC(=O)C1[C@H]2CNC[C@@H]12.[B][B]
InChIInChI=1S/C16H19NO4.C8H13NO2.CH4.B2/c1-2-20-15(18)14-12-8-17(9-13(12)14)16(19)21-10-11-6-4-3-5-7-11;1-2-11-8(10)7-5-3-9-4-6(5)7;;1-2/h3-7,12-14H,2,8-10H2,1H3;5-7,9H,2-4H2,1H3;1H4;/t12-,13+,14?;5-,6+,7?;;
InChIKeyQYIUXWCBRGHIFF-PSOGRESNSA-N
XLogP1.95
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 98299558
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Frequently Asked Questions

What is the IUPAC name of CID 158277695?
The IUPAC name of CID 158277695 (CID 158277695) is not available.
What is the SMILES notation for CID 158277695?
The canonical SMILES for CID 158277695 is C.CCOC(=O)C1[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]12.CCOC(=O)C1[C@H]2CNC[C@@H]12.[B][B].
What is the InChIKey of CID 158277695?
The InChIKey is QYIUXWCBRGHIFF-PSOGRESNSA-N. The full InChI is InChI=1S/C16H19NO4.C8H13NO2.CH4.B2/c1-2-20-15(18)14-12-8-17(9-13(12)14)16(19)21-10-11-6-4-3-5-7-11;1-2-11-8(10)7-5-3-9-4-6(5)7;;1-2/h3-7,12-14H,2,8-10H2,1H3;5-7,9H,2-4H2,1H3;1H4;/t12-,13+,14?;5-,6+,7?;;.
What are the key properties of CID 158277695?
CID 158277695 has a molecular weight of 482.20 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158277695 is sourced from PubChem (CID 158277695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).