CID 174011113

C24H30BN5O — CID 174011113

IUPAC—
SMILES[B]c1cnn(C)c1C(=O)NC1CCC(Nc2cc(C(C)C)nc3ccc(C)cc23)CC1
InChIInChI=1S/C24H30BN5O/c1-14(2)21-12-22(18-11-15(3)5-10-20(18)29-21)27-16-6-8-17(9-7-16)28-24(31)23-19(25)13-26-30(23)4/h5,10-14,16-17H,6-9H2,1-4H3,(H,27,29)(H,28,31)
InChIKeySPIVFUNRDOZATF-UHFFFAOYSA-N
MW415.35 g/mol
LogP3.35
Rot. Bonds5

About CID 174011113

CID 174011113 (PubChem CID 174011113) has the molecular formula C24H30BN5O and a molecular weight of 415.35 g/mol.

Molecular Properties

Compound NameCID 174011113
PubChem CID174011113
Molecular FormulaC24H30BN5O
Molecular Weight415.35 g/mol
Exact Mass415.25
IUPAC Name—
SMILES[B]c1cnn(C)c1C(=O)NC1CCC(Nc2cc(C(C)C)nc3ccc(C)cc23)CC1
InChIInChI=1S/C24H30BN5O/c1-14(2)21-12-22(18-11-15(3)5-10-20(18)29-21)27-16-6-8-17(9-7-16)28-24(31)23-19(25)13-26-30(23)4/h5,10-14,16-17H,6-9H2,1-4H3,(H,27,29)(H,28,31)
InChIKeySPIVFUNRDOZATF-UHFFFAOYSA-N
XLogP3.35
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 174011113 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 174011113?
The IUPAC name of CID 174011113 (CID 174011113) is not available.
What is the SMILES notation for CID 174011113?
The canonical SMILES for CID 174011113 is [B]c1cnn(C)c1C(=O)NC1CCC(Nc2cc(C(C)C)nc3ccc(C)cc23)CC1.
What is the InChIKey of CID 174011113?
The InChIKey is SPIVFUNRDOZATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BN5O/c1-14(2)21-12-22(18-11-15(3)5-10-20(18)29-21)27-16-6-8-17(9-7-16)28-24(31)23-19(25)13-26-30(23)4/h5,10-14,16-17H,6-9H2,1-4H3,(H,27,29)(H,28,31).
What are the key properties of CID 174011113?
CID 174011113 has a molecular weight of 415.35 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174011113 is sourced from PubChem (CID 174011113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).