CID 178045083

C23H29BN3O2 — CID 178045083

IUPAC—
SMILESC[B]c1ccc(OCC)c(-n2c(CN3CCNCC3)cc3ccccc3c2=O)c1.[H][H]
InChIInChI=1S/C23H27BN3O2.H2/c1-3-29-22-9-8-18(24-2)15-21(22)27-19(16-26-12-10-25-11-13-26)14-17-6-4-5-7-20(17)23(27)28;/h4-9,14-15,25H,3,10-13,16H2,1-2H3;1H
InChIKeyRRFPYFZOUWPMMI-UHFFFAOYSA-N
MW390.32 g/mol
LogP2.42
Rot. Bonds6

About CID 178045083

CID 178045083 (PubChem CID 178045083) has the molecular formula C23H29BN3O2 and a molecular weight of 390.32 g/mol.

Molecular Properties

Compound NameCID 178045083
PubChem CID178045083
Molecular FormulaC23H29BN3O2
Molecular Weight390.32 g/mol
Exact Mass390.24
IUPAC Name—
SMILESC[B]c1ccc(OCC)c(-n2c(CN3CCNCC3)cc3ccccc3c2=O)c1.[H][H]
InChIInChI=1S/C23H27BN3O2.H2/c1-3-29-22-9-8-18(24-2)15-21(22)27-19(16-26-12-10-25-11-13-26)14-17-6-4-5-7-20(17)23(27)28;/h4-9,14-15,25H,3,10-13,16H2,1-2H3;1H
InChIKeyRRFPYFZOUWPMMI-UHFFFAOYSA-N
XLogP2.42
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 178045083?
The IUPAC name of CID 178045083 (CID 178045083) is not available.
What is the SMILES notation for CID 178045083?
The canonical SMILES for CID 178045083 is C[B]c1ccc(OCC)c(-n2c(CN3CCNCC3)cc3ccccc3c2=O)c1.[H][H].
What is the InChIKey of CID 178045083?
The InChIKey is RRFPYFZOUWPMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BN3O2.H2/c1-3-29-22-9-8-18(24-2)15-21(22)27-19(16-26-12-10-25-11-13-26)14-17-6-4-5-7-20(17)23(27)28;/h4-9,14-15,25H,3,10-13,16H2,1-2H3;1H.
What are the key properties of CID 178045083?
CID 178045083 has a molecular weight of 390.32 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178045083 is sourced from PubChem (CID 178045083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).