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N-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide

C23H19ClN6O — CID 56685005

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
SMILESO=C(CCc1nnc2c3cc(-c4ccc(Cl)cc4)nn3ccn12)NCc1ccccc1
InChIInChI=1S/C23H19ClN6O/c24-18-8-6-17(7-9-18)19-14-20-23-27-26-21(29(23)12-13-30(20)28-19)10-11-22(31)25-15-16-4-2-1-3-5-16/h1-9,12-14H,10-11,15H2,(H,25,31)
InChIKeySTKNZOFUEZRTLX-UHFFFAOYSA-N
MW430.90 g/mol
LogP3.95
Rot. Bonds6

About N-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide

N-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide (PubChem CID 56685005) has the molecular formula C23H19ClN6O and a molecular weight of 430.90 g/mol. Its IUPAC name is N-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
PubChem CID56685005
Molecular FormulaC23H19ClN6O
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC NameN-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
SMILESO=C(CCc1nnc2c3cc(-c4ccc(Cl)cc4)nn3ccn12)NCc1ccccc1
InChIInChI=1S/C23H19ClN6O/c24-18-8-6-17(7-9-18)19-14-20-23-27-26-21(29(23)12-13-30(20)28-19)10-11-22(31)25-15-16-4-2-1-3-5-16/h1-9,12-14H,10-11,15H2,(H,25,31)
InChIKeySTKNZOFUEZRTLX-UHFFFAOYSA-N
XLogP3.95
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide?
The IUPAC name of N-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide (CID 56685005) is N-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide.
What is the SMILES notation for N-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide?
The canonical SMILES for N-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide is O=C(CCc1nnc2c3cc(-c4ccc(Cl)cc4)nn3ccn12)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide?
The InChIKey is STKNZOFUEZRTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O/c24-18-8-6-17(7-9-18)19-14-20-23-27-26-21(29(23)12-13-30(20)28-19)10-11-22(31)25-15-16-4-2-1-3-5-16/h1-9,12-14H,10-11,15H2,(H,25,31).
What are the key properties of N-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide?
N-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide has a molecular weight of 430.90 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide is sourced from PubChem (CID 56685005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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