CID 58474285

C19H25BN3O3 — CID 58474285

IUPAC—
SMILES[C-]#[N+][C@@H]1C[C@@H]2CC2N1C(=O)[C@@H](N[B]C=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H25BN3O3/c1-21-15-4-13-3-14(13)23(15)17(25)16(22-20-10-24)18-5-11-2-12(6-18)8-19(26,7-11)9-18/h10-16,22,26H,2-9H2/t11?,12?,13-,14?,15-,16+,18?,19?/m0/s1
InChIKeyXYHQDCSUEQKLHC-LEYTYUIDSA-N
MW354.24 g/mol
LogP0.95
Rot. Bonds5

About CID 58474285

CID 58474285 (PubChem CID 58474285) has the molecular formula C19H25BN3O3 and a molecular weight of 354.24 g/mol.

Molecular Properties

Compound NameCID 58474285
PubChem CID58474285
Molecular FormulaC19H25BN3O3
Molecular Weight354.24 g/mol
Exact Mass354.20
IUPAC Name—
SMILES[C-]#[N+][C@@H]1C[C@@H]2CC2N1C(=O)[C@@H](N[B]C=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H25BN3O3/c1-21-15-4-13-3-14(13)23(15)17(25)16(22-20-10-24)18-5-11-2-12(6-18)8-19(26,7-11)9-18/h10-16,22,26H,2-9H2/t11?,12?,13-,14?,15-,16+,18?,19?/m0/s1
InChIKeyXYHQDCSUEQKLHC-LEYTYUIDSA-N
XLogP0.95
TPSA74.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58474285?
The IUPAC name of CID 58474285 (CID 58474285) is not available.
What is the SMILES notation for CID 58474285?
The canonical SMILES for CID 58474285 is [C-]#[N+][C@@H]1C[C@@H]2CC2N1C(=O)[C@@H](N[B]C=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of CID 58474285?
The InChIKey is XYHQDCSUEQKLHC-LEYTYUIDSA-N. The full InChI is InChI=1S/C19H25BN3O3/c1-21-15-4-13-3-14(13)23(15)17(25)16(22-20-10-24)18-5-11-2-12(6-18)8-19(26,7-11)9-18/h10-16,22,26H,2-9H2/t11?,12?,13-,14?,15-,16+,18?,19?/m0/s1.
What are the key properties of CID 58474285?
CID 58474285 has a molecular weight of 354.24 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58474285 is sourced from PubChem (CID 58474285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).