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

C26H37N7O3 — CID 53076406

IUPAC1-[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
SMILESCCCCOc1ccc(C2CC3C4NN=C(CCC(=O)N5CCC(C(N)=O)CC5)N4C=CN3N2)cc1
InChIInChI=1S/C26H37N7O3/c1-2-3-16-36-20-6-4-18(5-7-20)21-17-22-26-29-28-23(32(26)14-15-33(22)30-21)8-9-24(34)31-12-10-19(11-13-31)25(27)35/h4-7,14-15,19,21-22,26,29-30H,2-3,8-13,16-17H2,1H3,(H2,27,35)
InChIKeyJBGDFPAEIAQYFJ-UHFFFAOYSA-N
MW495.63 g/mol
LogP2.02
Rot. Bonds9

About 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

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 (PubChem CID 53076406) has the molecular formula C26H37N7O3 and a molecular weight of 495.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID53076406
Molecular FormulaC26H37N7O3
Molecular Weight495.63 g/mol
Exact Mass495.30
IUPAC Name1-[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
SMILESCCCCOc1ccc(C2CC3C4NN=C(CCC(=O)N5CCC(C(N)=O)CC5)N4C=CN3N2)cc1
InChIInChI=1S/C26H37N7O3/c1-2-3-16-36-20-6-4-18(5-7-20)21-17-22-26-29-28-23(32(26)14-15-33(22)30-21)8-9-24(34)31-12-10-19(11-13-31)25(27)35/h4-7,14-15,19,21-22,26,29-30H,2-3,8-13,16-17H2,1H3,(H2,27,35)
InChIKeyJBGDFPAEIAQYFJ-UHFFFAOYSA-N
XLogP2.02
TPSA115.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-(2,4-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
1-[3-(4-propoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 119166313

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1ccc(C2CC3C4NN=C(CCC(=O)N5CCC(C(N)=O)CC5)N4C=CN3N2)cc1.
What is the InChIKey of 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?
The InChIKey is JBGDFPAEIAQYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O3/c1-2-3-16-36-20-6-4-18(5-7-20)21-17-22-26-29-28-23(32(26)14-15-33(22)30-21)8-9-24(34)31-12-10-19(11-13-31)25(27)35/h4-7,14-15,19,21-22,26,29-30H,2-3,8-13,16-17H2,1H3,(H2,27,35).
What are the key properties of 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?
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 has a molecular weight of 495.63 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53076406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).