CID 89204478

C23H29BN2O — CID 89204478

IUPAC—
SMILES[B]c1ccc(CN2CCc3c2cc(C)c(NC(=O)CC(C)(C)C)c3C)cc1
InChIInChI=1S/C23H29BN2O/c1-15-12-20-19(16(2)22(15)25-21(27)13-23(3,4)5)10-11-26(20)14-17-6-8-18(24)9-7-17/h6-9,12H,10-11,13-14H2,1-5H3,(H,25,27)
InChIKeyJSHBELLLMPTXOP-UHFFFAOYSA-N
MW360.31 g/mol
LogP4.03
Rot. Bonds4

About CID 89204478

CID 89204478 (PubChem CID 89204478) has the molecular formula C23H29BN2O and a molecular weight of 360.31 g/mol.

Molecular Properties

Compound NameCID 89204478
PubChem CID89204478
Molecular FormulaC23H29BN2O
Molecular Weight360.31 g/mol
Exact Mass360.24
IUPAC Name—
SMILES[B]c1ccc(CN2CCc3c2cc(C)c(NC(=O)CC(C)(C)C)c3C)cc1
InChIInChI=1S/C23H29BN2O/c1-15-12-20-19(16(2)22(15)25-21(27)13-23(3,4)5)10-11-26(20)14-17-6-8-18(24)9-7-17/h6-9,12H,10-11,13-14H2,1-5H3,(H,25,27)
InChIKeyJSHBELLLMPTXOP-UHFFFAOYSA-N
XLogP4.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 89204478?
The IUPAC name of CID 89204478 (CID 89204478) is not available.
What is the SMILES notation for CID 89204478?
The canonical SMILES for CID 89204478 is [B]c1ccc(CN2CCc3c2cc(C)c(NC(=O)CC(C)(C)C)c3C)cc1.
What is the InChIKey of CID 89204478?
The InChIKey is JSHBELLLMPTXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BN2O/c1-15-12-20-19(16(2)22(15)25-21(27)13-23(3,4)5)10-11-26(20)14-17-6-8-18(24)9-7-17/h6-9,12H,10-11,13-14H2,1-5H3,(H,25,27).
What are the key properties of CID 89204478?
CID 89204478 has a molecular weight of 360.31 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89204478 is sourced from PubChem (CID 89204478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).