CID 89055429

C24H21BClN5O — CID 89055429

IUPAC—
SMILES[B]c1cnn2c(NCCNC(=O)/C(C)=C/c3ccccc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C24H21BClN5O/c1-16(13-17-7-3-2-4-8-17)24(32)28-12-11-27-22-14-21(18-9-5-6-10-20(18)26)30-23-19(25)15-29-31(22)23/h2-10,13-15,27H,11-12H2,1H3,(H,28,32)/b16-13+
InChIKeyXPNHIYRTAWLWAX-DTQAZKPQSA-N
MW441.73 g/mol
LogP3.48
Rot. Bonds7

About CID 89055429

CID 89055429 (PubChem CID 89055429) has the molecular formula C24H21BClN5O and a molecular weight of 441.73 g/mol.

Molecular Properties

Compound NameCID 89055429
PubChem CID89055429
Molecular FormulaC24H21BClN5O
Molecular Weight441.73 g/mol
Exact Mass441.15
IUPAC Name—
SMILES[B]c1cnn2c(NCCNC(=O)/C(C)=C/c3ccccc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C24H21BClN5O/c1-16(13-17-7-3-2-4-8-17)24(32)28-12-11-27-22-14-21(18-9-5-6-10-20(18)26)30-23-19(25)15-29-31(22)23/h2-10,13-15,27H,11-12H2,1H3,(H,28,32)/b16-13+
InChIKeyXPNHIYRTAWLWAX-DTQAZKPQSA-N
XLogP3.48
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.73
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 89055374
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CID 88986614
CID 88986614
CID 89055853
CID 89055853
CID 89055268
CID 89055268
CID 89365760
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CID 89055752
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Frequently Asked Questions

What is the IUPAC name of CID 89055429?
The IUPAC name of CID 89055429 (CID 89055429) is not available.
What is the SMILES notation for CID 89055429?
The canonical SMILES for CID 89055429 is [B]c1cnn2c(NCCNC(=O)/C(C)=C/c3ccccc3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055429?
The InChIKey is XPNHIYRTAWLWAX-DTQAZKPQSA-N. The full InChI is InChI=1S/C24H21BClN5O/c1-16(13-17-7-3-2-4-8-17)24(32)28-12-11-27-22-14-21(18-9-5-6-10-20(18)26)30-23-19(25)15-29-31(22)23/h2-10,13-15,27H,11-12H2,1H3,(H,28,32)/b16-13+.
What are the key properties of CID 89055429?
CID 89055429 has a molecular weight of 441.73 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055429 is sourced from PubChem (CID 89055429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).