CID 89055430

C19H19BClN5O3 — CID 89055430

IUPAC—
SMILES[B]c1cnn2c(NCCNC(=O)CCC(=O)OC)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C19H19BClN5O3/c1-29-18(28)7-6-17(27)23-9-8-22-16-10-15(12-4-2-3-5-14(12)21)25-19-13(20)11-24-26(16)19/h2-5,10-11,22H,6-9H2,1H3,(H,23,27)
InChIKeyIVIZHUYHUVNVJL-UHFFFAOYSA-N
MW411.66 g/mol
LogP1.32
Rot. Bonds8

About CID 89055430

CID 89055430 (PubChem CID 89055430) has the molecular formula C19H19BClN5O3 and a molecular weight of 411.66 g/mol.

Molecular Properties

Compound NameCID 89055430
PubChem CID89055430
Molecular FormulaC19H19BClN5O3
Molecular Weight411.66 g/mol
Exact Mass411.13
IUPAC Name—
SMILES[B]c1cnn2c(NCCNC(=O)CCC(=O)OC)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C19H19BClN5O3/c1-29-18(28)7-6-17(27)23-9-8-22-16-10-15(12-4-2-3-5-14(12)21)25-19-13(20)11-24-26(16)19/h2-5,10-11,22H,6-9H2,1H3,(H,23,27)
InChIKeyIVIZHUYHUVNVJL-UHFFFAOYSA-N
XLogP1.32
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.66
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 89055654
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CID 88986614
CID 89055853
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CID 89365760
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CID 89055645
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Frequently Asked Questions

What is the IUPAC name of CID 89055430?
The IUPAC name of CID 89055430 (CID 89055430) is not available.
What is the SMILES notation for CID 89055430?
The canonical SMILES for CID 89055430 is [B]c1cnn2c(NCCNC(=O)CCC(=O)OC)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055430?
The InChIKey is IVIZHUYHUVNVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BClN5O3/c1-29-18(28)7-6-17(27)23-9-8-22-16-10-15(12-4-2-3-5-14(12)21)25-19-13(20)11-24-26(16)19/h2-5,10-11,22H,6-9H2,1H3,(H,23,27).
What are the key properties of CID 89055430?
CID 89055430 has a molecular weight of 411.66 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055430 is sourced from PubChem (CID 89055430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).