3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-1-pyrrolidin-1-ylpropan-1-one

C24H34N6O2 — CID 53076405

IUPAC3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCCCOc1ccc(C2CC3C4NN=C(CCC(=O)N5CCCC5)N4C=CN3N2)cc1
InChIInChI=1S/C24H34N6O2/c1-2-3-16-32-19-8-6-18(7-9-19)20-17-21-24-26-25-22(29(24)14-15-30(21)27-20)10-11-23(31)28-12-4-5-13-28/h6-9,14-15,20-21,24,26-27H,2-5,10-13,16-17H2,1H3
InChIKeyIMELIUPNXZNLDI-UHFFFAOYSA-N
MW438.58 g/mol
LogP2.92
Rot. Bonds8

About 3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 53076405) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 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]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID53076405
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC Name3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCCCOc1ccc(C2CC3C4NN=C(CCC(=O)N5CCCC5)N4C=CN3N2)cc1
InChIInChI=1S/C24H34N6O2/c1-2-3-16-32-19-8-6-18(7-9-19)20-17-21-24-26-25-22(29(24)14-15-30(21)27-20)10-11-23(31)28-12-4-5-13-28/h6-9,14-15,20-21,24,26-27H,2-5,10-13,16-17H2,1H3
InChIKeyIMELIUPNXZNLDI-UHFFFAOYSA-N
XLogP2.92
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.92
H-Bond Donors ≤ 52
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]-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Related Compounds

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
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
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
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
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
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-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-(3,4-dimethoxyphenyl)ethyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide
CID 53006849
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
N-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide
CID 53076477
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

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]-1-pyrrolidin-1-ylpropan-1-one?
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]-1-pyrrolidin-1-ylpropan-1-one (CID 53076405) is 3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-1-pyrrolidin-1-ylpropan-1-one.
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]-1-pyrrolidin-1-ylpropan-1-one?
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]-1-pyrrolidin-1-ylpropan-1-one is CCCCOc1ccc(C2CC3C4NN=C(CCC(=O)N5CCCC5)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]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is IMELIUPNXZNLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-2-3-16-32-19-8-6-18(7-9-19)20-17-21-24-26-25-22(29(24)14-15-30(21)27-20)10-11-23(31)28-12-4-5-13-28/h6-9,14-15,20-21,24,26-27H,2-5,10-13,16-17H2,1H3.
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]-1-pyrrolidin-1-ylpropan-1-one?
3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 438.58 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 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]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 53076405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).