CID 161313460

C24H25BN4O5 — CID 161313460

IUPAC—
SMILES[2H]C([B])OC(=O)CC(=O)OCN1CCC[C@@H](c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1
InChIInChI=1S/C24H25BN4O5/c25-14-33-21(30)11-22(31)34-15-28-10-2-4-17(12-28)16-6-8-19(9-7-16)29-13-18-3-1-5-20(24(26)32)23(18)27-29/h1,3,5-9,13,17H,2,4,10-12,14-15H2,(H2,26,32)/t17-/m1/s1/i14D/t14?,17-
InChIKeyWCHQLLZDNLBXJW-JUFZVQPUSA-N
MW461.31 g/mol
LogP1.86
Rot. Bonds8

About CID 161313460

CID 161313460 (PubChem CID 161313460) has the molecular formula C24H25BN4O5 and a molecular weight of 461.31 g/mol.

Molecular Properties

Compound NameCID 161313460
PubChem CID161313460
Molecular FormulaC24H25BN4O5
Molecular Weight461.31 g/mol
Exact Mass461.20
IUPAC Name—
SMILES[2H]C([B])OC(=O)CC(=O)OCN1CCC[C@@H](c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1
InChIInChI=1S/C24H25BN4O5/c25-14-33-21(30)11-22(31)34-15-28-10-2-4-17(12-28)16-6-8-19(9-7-16)29-13-18-3-1-5-20(24(26)32)23(18)27-29/h1,3,5-9,13,17H,2,4,10-12,14-15H2,(H2,26,32)/t17-/m1/s1/i14D/t14?,17-
InChIKeyWCHQLLZDNLBXJW-JUFZVQPUSA-N
XLogP1.86
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161313460?
The IUPAC name of CID 161313460 (CID 161313460) is not available.
What is the SMILES notation for CID 161313460?
The canonical SMILES for CID 161313460 is [2H]C([B])OC(=O)CC(=O)OCN1CCC[C@@H](c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1.
What is the InChIKey of CID 161313460?
The InChIKey is WCHQLLZDNLBXJW-JUFZVQPUSA-N. The full InChI is InChI=1S/C24H25BN4O5/c25-14-33-21(30)11-22(31)34-15-28-10-2-4-17(12-28)16-6-8-19(9-7-16)29-13-18-3-1-5-20(24(26)32)23(18)27-29/h1,3,5-9,13,17H,2,4,10-12,14-15H2,(H2,26,32)/t17-/m1/s1/i14D/t14?,17-.
What are the key properties of CID 161313460?
CID 161313460 has a molecular weight of 461.31 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161313460 is sourced from PubChem (CID 161313460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).