CID 157079309

C17H23BN4O6 — CID 157079309

IUPAC—
SMILES[B]CCc1ccc(OC2CN(CC(N)C(=O)NCC(N)=O)C2)c(C(=O)O)c1O
InChIInChI=1S/C17H23BN4O6/c18-4-3-9-1-2-12(14(15(9)24)17(26)27)28-10-6-22(7-10)8-11(19)16(25)21-5-13(20)23/h1-2,10-11,24H,3-8,19H2,(H2,20,23)(H,21,25)(H,26,27)
InChIKeyYPDNFFYFYCZFDD-UHFFFAOYSA-N
MW390.21 g/mol
LogP-1.79
Rot. Bonds10

About CID 157079309

CID 157079309 (PubChem CID 157079309) has the molecular formula C17H23BN4O6 and a molecular weight of 390.21 g/mol.

Molecular Properties

Compound NameCID 157079309
PubChem CID157079309
Molecular FormulaC17H23BN4O6
Molecular Weight390.21 g/mol
Exact Mass390.17
IUPAC Name—
SMILES[B]CCc1ccc(OC2CN(CC(N)C(=O)NCC(N)=O)C2)c(C(=O)O)c1O
InChIInChI=1S/C17H23BN4O6/c18-4-3-9-1-2-12(14(15(9)24)17(26)27)28-10-6-22(7-10)8-11(19)16(25)21-5-13(20)23/h1-2,10-11,24H,3-8,19H2,(H2,20,23)(H,21,25)(H,26,27)
InChIKeyYPDNFFYFYCZFDD-UHFFFAOYSA-N
XLogP-1.79
TPSA168.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157079309?
The IUPAC name of CID 157079309 (CID 157079309) is not available.
What is the SMILES notation for CID 157079309?
The canonical SMILES for CID 157079309 is [B]CCc1ccc(OC2CN(CC(N)C(=O)NCC(N)=O)C2)c(C(=O)O)c1O.
What is the InChIKey of CID 157079309?
The InChIKey is YPDNFFYFYCZFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN4O6/c18-4-3-9-1-2-12(14(15(9)24)17(26)27)28-10-6-22(7-10)8-11(19)16(25)21-5-13(20)23/h1-2,10-11,24H,3-8,19H2,(H2,20,23)(H,21,25)(H,26,27).
What are the key properties of CID 157079309?
CID 157079309 has a molecular weight of 390.21 g/mol, XLogP of -1.79, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157079309 is sourced from PubChem (CID 157079309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).