CID 153353900

C25H27B3N4O4 — CID 153353900

IUPAC—
SMILESCCC(=O)c1cc2n(n1)CCOC2c1ccccc1.[B]C([B])([B])N(C=O)c1ncccc1OCCC
InChIInChI=1S/C15H16N2O2.C10H11B3N2O2/c1-2-14(18)12-10-13-15(11-6-4-3-5-7-11)19-9-8-17(13)16-12;1-2-6-17-8-4-3-5-14-9(8)15(7-16)10(11,12)13/h3-7,10,15H,2,8-9H2,1H3;3-5,7H,2,6H2,1H3
InChIKeyQYEZDMAESXBDLQ-UHFFFAOYSA-N
MW479.95 g/mol
LogP2.55
Rot. Bonds9

About CID 153353900

CID 153353900 (PubChem CID 153353900) has the molecular formula C25H27B3N4O4 and a molecular weight of 479.95 g/mol.

Molecular Properties

Compound NameCID 153353900
PubChem CID153353900
Molecular FormulaC25H27B3N4O4
Molecular Weight479.95 g/mol
Exact Mass480.23
IUPAC Name—
SMILESCCC(=O)c1cc2n(n1)CCOC2c1ccccc1.[B]C([B])([B])N(C=O)c1ncccc1OCCC
InChIInChI=1S/C15H16N2O2.C10H11B3N2O2/c1-2-14(18)12-10-13-15(11-6-4-3-5-7-11)19-9-8-17(13)16-12;1-2-6-17-8-4-3-5-14-9(8)15(7-16)10(11,12)13/h3-7,10,15H,2,8-9H2,1H3;3-5,7H,2,6H2,1H3
InChIKeyQYEZDMAESXBDLQ-UHFFFAOYSA-N
XLogP2.55
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153353900?
The IUPAC name of CID 153353900 (CID 153353900) is not available.
What is the SMILES notation for CID 153353900?
The canonical SMILES for CID 153353900 is CCC(=O)c1cc2n(n1)CCOC2c1ccccc1.[B]C([B])([B])N(C=O)c1ncccc1OCCC.
What is the InChIKey of CID 153353900?
The InChIKey is QYEZDMAESXBDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2.C10H11B3N2O2/c1-2-14(18)12-10-13-15(11-6-4-3-5-7-11)19-9-8-17(13)16-12;1-2-6-17-8-4-3-5-14-9(8)15(7-16)10(11,12)13/h3-7,10,15H,2,8-9H2,1H3;3-5,7H,2,6H2,1H3.
What are the key properties of CID 153353900?
CID 153353900 has a molecular weight of 479.95 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153353900 is sourced from PubChem (CID 153353900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).