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]-N-(3-ethoxypropyl)propanamide

C21H23ClN6O2 — CID 56685034

IUPAC3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(3-ethoxypropyl)propanamide
SMILESCCOCCCNC(=O)CCc1nnc2c3cc(-c4ccc(Cl)cc4)nn3ccn12
InChIInChI=1S/C21H23ClN6O2/c1-2-30-13-3-10-23-20(29)9-8-19-24-25-21-18-14-17(15-4-6-16(22)7-5-15)26-28(18)12-11-27(19)21/h4-7,11-12,14H,2-3,8-10,13H2,1H3,(H,23,29)
InChIKeyZBNALCFSJNZHHP-UHFFFAOYSA-N
MW426.91 g/mol
LogP3.17
Rot. Bonds9

About 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]-N-(3-ethoxypropyl)propanamide

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]-N-(3-ethoxypropyl)propanamide (PubChem CID 56685034) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 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]-N-(3-ethoxypropyl)propanamide.

Molecular Properties

Compound Name3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(3-ethoxypropyl)propanamide
PubChem CID56685034
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(3-ethoxypropyl)propanamide
SMILESCCOCCCNC(=O)CCc1nnc2c3cc(-c4ccc(Cl)cc4)nn3ccn12
InChIInChI=1S/C21H23ClN6O2/c1-2-30-13-3-10-23-20(29)9-8-19-24-25-21-18-14-17(15-4-6-16(22)7-5-15)26-28(18)12-11-27(19)21/h4-7,11-12,14H,2-3,8-10,13H2,1H3,(H,23,29)
InChIKeyZBNALCFSJNZHHP-UHFFFAOYSA-N
XLogP3.17
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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]-N-(3-ethoxypropyl)propanamide with MolForge

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Related Compounds

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
3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(2-phenylethyl)propanamide
CID 56685099
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]-N-(thiophen-2-ylmethyl)propanamide
CID 56685032
N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
CID 56684997
N-[(2-chlorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
CID 45499681
ethyl 4-[3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperazine-1-carboxylate
CID 45499680
3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide
CID 56685150
3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(3-ethoxypropyl)propanamide
CID 5046319
1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one
CID 56685067
N-butan-2-yl-2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 50786140
3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(2-phenylethyl)propanamide
CID 56685132
3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-[(4-ethoxyphenyl)methyl]propanamide
CID 56685164

Frequently Asked Questions

What is the IUPAC name of 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]-N-(3-ethoxypropyl)propanamide?
The IUPAC name of 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]-N-(3-ethoxypropyl)propanamide (CID 56685034) is 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]-N-(3-ethoxypropyl)propanamide.
What is the SMILES notation for 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]-N-(3-ethoxypropyl)propanamide?
The canonical SMILES for 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]-N-(3-ethoxypropyl)propanamide is CCOCCCNC(=O)CCc1nnc2c3cc(-c4ccc(Cl)cc4)nn3ccn12.
What is the InChIKey of 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]-N-(3-ethoxypropyl)propanamide?
The InChIKey is ZBNALCFSJNZHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-2-30-13-3-10-23-20(29)9-8-19-24-25-21-18-14-17(15-4-6-16(22)7-5-15)26-28(18)12-11-27(19)21/h4-7,11-12,14H,2-3,8-10,13H2,1H3,(H,23,29).
What are the key properties of 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]-N-(3-ethoxypropyl)propanamide?
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]-N-(3-ethoxypropyl)propanamide has a molecular weight of 426.91 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-(3-ethoxypropyl)propanamide is sourced from PubChem (CID 56685034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).