N-butyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide

C20H27ClN6O — CID 53076319

IUPACN-butyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide
SMILESCCCCNC(=O)CCC1=NNC2C3CC(c4ccc(Cl)cc4)NN3C=CN12
InChIInChI=1S/C20H27ClN6O/c1-2-3-10-22-19(28)9-8-18-23-24-20-17-13-16(14-4-6-15(21)7-5-14)25-27(17)12-11-26(18)20/h4-7,11-12,16-17,20,24-25H,2-3,8-10,13H2,1H3,(H,22,28)
InChIKeyZRCWPSCGCPKYMK-UHFFFAOYSA-N
MW402.93 g/mol
LogP2.69
Rot. Bonds7

About N-butyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide

N-butyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide (PubChem CID 53076319) has the molecular formula C20H27ClN6O and a molecular weight of 402.93 g/mol. Its IUPAC name is N-butyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide.

Molecular Properties

Compound NameN-butyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide
PubChem CID53076319
Molecular FormulaC20H27ClN6O
Molecular Weight402.93 g/mol
Exact Mass402.19
IUPAC NameN-butyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide
SMILESCCCCNC(=O)CCC1=NNC2C3CC(c4ccc(Cl)cc4)NN3C=CN12
InChIInChI=1S/C20H27ClN6O/c1-2-3-10-22-19(28)9-8-18-23-24-20-17-13-16(14-4-6-15(21)7-5-14)25-27(17)12-11-26(18)20/h4-7,11-12,16-17,20,24-25H,2-3,8-10,13H2,1H3,(H,22,28)
InChIKeyZRCWPSCGCPKYMK-UHFFFAOYSA-N
XLogP2.69
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-butyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 53076393
N-butyl-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038622
3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 51894046
N-cyclohexyl-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide
CID 51894035
2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-ethoxyphenyl)acetamide
CID 52992295
2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 52992306
N-butyl-4-(4-chlorophenyl)butanamide
CID 110297621
N-(4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893992
N-(2,4-dimethoxyphenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893980
N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893898
2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 51893923
N-[(2-chlorophenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038831

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide?
The IUPAC name of N-butyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide (CID 53076319) is N-butyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide.
What is the SMILES notation for N-butyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide?
The canonical SMILES for N-butyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide is CCCCNC(=O)CCC1=NNC2C3CC(c4ccc(Cl)cc4)NN3C=CN12.
What is the InChIKey of N-butyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide?
The InChIKey is ZRCWPSCGCPKYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O/c1-2-3-10-22-19(28)9-8-18-23-24-20-17-13-16(14-4-6-15(21)7-5-14)25-27(17)12-11-26(18)20/h4-7,11-12,16-17,20,24-25H,2-3,8-10,13H2,1H3,(H,22,28).
What are the key properties of N-butyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide?
N-butyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide has a molecular weight of 402.93 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide is sourced from PubChem (CID 53076319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).