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

C28H36N6O2 — CID 53076393

IUPAC3-[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
SMILESCCCCOc1ccc(C2CC3C4NN=C(CCC(=O)NCc5ccc(C)cc5)N4C=CN3N2)cc1
InChIInChI=1S/C28H36N6O2/c1-3-4-17-36-23-11-9-22(10-12-23)24-18-25-28-31-30-26(33(28)15-16-34(25)32-24)13-14-27(35)29-19-21-7-5-20(2)6-8-21/h5-12,15-16,24-25,28,31-32H,3-4,13-14,17-19H2,1-2H3,(H,29,35)
InChIKeyGIJBFOSQAPXLGP-UHFFFAOYSA-N
MW488.64 g/mol
LogP3.92
Rot. Bonds10

About 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

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 (PubChem CID 53076393) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID53076393
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name3-[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
SMILESCCCCOc1ccc(C2CC3C4NN=C(CCC(=O)NCc5ccc(C)cc5)N4C=CN3N2)cc1
InChIInChI=1S/C28H36N6O2/c1-3-4-17-36-23-11-9-22(10-12-23)24-18-25-28-31-30-26(33(28)15-16-34(25)32-24)13-14-27(35)29-19-21-7-5-20(2)6-8-21/h5-12,15-16,24-25,28,31-32H,3-4,13-14,17-19H2,1-2H3,(H,29,35)
InChIKeyGIJBFOSQAPXLGP-UHFFFAOYSA-N
XLogP3.92
TPSA81.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-[3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanoyl]piperidine-4-carboxamide
CID 53076406
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
2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 53038862
2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide
CID 53038849
1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one
CID 51895934
N-(3-fluoro-4-methylphenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038598
4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid
CID 9151485
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-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
4-(4-acetylphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 2677349
N-[(4-butoxyphenyl)methyl]-3-cyclohexylpropanamide
CID 73253877

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1ccc(C2CC3C4NN=C(CCC(=O)NCc5ccc(C)cc5)N4C=CN3N2)cc1.
What is the InChIKey of 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?
The InChIKey is GIJBFOSQAPXLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-3-4-17-36-23-11-9-22(10-12-23)24-18-25-28-31-30-26(33(28)15-16-34(25)32-24)13-14-27(35)29-19-21-7-5-20(2)6-8-21/h5-12,15-16,24-25,28,31-32H,3-4,13-14,17-19H2,1-2H3,(H,29,35).
What are the key properties of 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?
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 has a molecular weight of 488.64 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53076393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).