3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-[2-[2-[2-[2-(2-methylpropylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide

C28H40BF2N5O4 — CID 176869557

IUPAC3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-[2-[2-[2-[2-(2-methylpropylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide
SMILESCC(C)CNCCOCCOCCOCCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2
InChIInChI=1S/C28H40BF2N5O4/c1-22(2)21-32-12-14-38-16-18-40-19-17-39-15-13-34-28(37)10-8-23-5-6-24-20-25-7-9-27(26-4-3-11-33-26)36(25)29(30,31)35(23)24/h3-7,9,11,20,22,32-33H,8,10,12-19,21H2,1-2H3,(H,34,37)
InChIKeyPBJZBRMTOJETCK-UHFFFAOYSA-N
MW559.47 g/mol
LogP2.81
Rot. Bonds18

About 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-[2-[2-[2-[2-(2-methylpropylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide

3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-[2-[2-[2-[2-(2-methylpropylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 176869557) has the molecular formula C28H40BF2N5O4 and a molecular weight of 559.47 g/mol. Its IUPAC name is 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-[2-[2-[2-[2-(2-methylpropylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-[2-[2-[2-[2-(2-methylpropylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide
PubChem CID176869557
Molecular FormulaC28H40BF2N5O4
Molecular Weight559.47 g/mol
Exact Mass559.31
IUPAC Name3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-[2-[2-[2-[2-(2-methylpropylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide
SMILESCC(C)CNCCOCCOCCOCCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2
InChIInChI=1S/C28H40BF2N5O4/c1-22(2)21-32-12-14-38-16-18-40-19-17-39-15-13-34-28(37)10-8-23-5-6-24-20-25-7-9-27(26-4-3-11-33-26)36(25)29(30,31)35(23)24/h3-7,9,11,20,22,32-33H,8,10,12-19,21H2,1-2H3,(H,34,37)
InChIKeyPBJZBRMTOJETCK-UHFFFAOYSA-N
XLogP2.81
TPSA92.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-[2-[2-[2-[2-(2-methylpropylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The IUPAC name of 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-[2-[2-[2-[2-(2-methylpropylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide (CID 176869557) is 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-[2-[2-[2-[2-(2-methylpropylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide.
What is the SMILES notation for 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-[2-[2-[2-[2-(2-methylpropylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The canonical SMILES for 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-[2-[2-[2-[2-(2-methylpropylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide is CC(C)CNCCOCCOCCOCCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2.
What is the InChIKey of 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-[2-[2-[2-[2-(2-methylpropylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The InChIKey is PBJZBRMTOJETCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40BF2N5O4/c1-22(2)21-32-12-14-38-16-18-40-19-17-39-15-13-34-28(37)10-8-23-5-6-24-20-25-7-9-27(26-4-3-11-33-26)36(25)29(30,31)35(23)24/h3-7,9,11,20,22,32-33H,8,10,12-19,21H2,1-2H3,(H,34,37).
What are the key properties of 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-[2-[2-[2-[2-(2-methylpropylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide?
3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-[2-[2-[2-[2-(2-methylpropylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 559.47 g/mol, XLogP of 2.81, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-[2-[2-[2-[2-(2-methylpropylamino)ethoxy]ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 176869557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).