11-[4-(2-methylpiperidin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

C26H28N2O2 — CID 163196412

IUPAC11-[4-(2-methylpiperidin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILESCC1CCCCN1CCCCOc1cc2c3c(nccc3c1)-c1ccccc1C2=O
InChIInChI=1S/C26H28N2O2/c1-18-8-4-5-13-28(18)14-6-7-15-30-20-16-19-11-12-27-25-21-9-2-3-10-22(21)26(29)23(17-20)24(19)25/h2-3,9-12,16-18H,4-8,13-15H2,1H3
InChIKeyHVLZKNWEYCJMJK-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.48
Rot. Bonds6

About 11-[4-(2-methylpiperidin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

11-[4-(2-methylpiperidin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one (PubChem CID 163196412) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 11-[4-(2-methylpiperidin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one.

Molecular Properties

Compound Name11-[4-(2-methylpiperidin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
PubChem CID163196412
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name11-[4-(2-methylpiperidin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILESCC1CCCCN1CCCCOc1cc2c3c(nccc3c1)-c1ccccc1C2=O
InChIInChI=1S/C26H28N2O2/c1-18-8-4-5-13-28(18)14-6-7-15-30-20-16-19-11-12-27-25-21-9-2-3-10-22(21)26(29)23(17-20)24(19)25/h2-3,9-12,16-18H,4-8,13-15H2,1H3
InChIKeyHVLZKNWEYCJMJK-UHFFFAOYSA-N
XLogP5.48
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[4-(2-methylpiperidin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(2-methylpiperidin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
The IUPAC name of 11-[4-(2-methylpiperidin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one (CID 163196412) is 11-[4-(2-methylpiperidin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one.
What is the SMILES notation for 11-[4-(2-methylpiperidin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
The canonical SMILES for 11-[4-(2-methylpiperidin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one is CC1CCCCN1CCCCOc1cc2c3c(nccc3c1)-c1ccccc1C2=O.
What is the InChIKey of 11-[4-(2-methylpiperidin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
The InChIKey is HVLZKNWEYCJMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-18-8-4-5-13-28(18)14-6-7-15-30-20-16-19-11-12-27-25-21-9-2-3-10-22(21)26(29)23(17-20)24(19)25/h2-3,9-12,16-18H,4-8,13-15H2,1H3.
What are the key properties of 11-[4-(2-methylpiperidin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
11-[4-(2-methylpiperidin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one has a molecular weight of 400.52 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(2-methylpiperidin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one is sourced from PubChem (CID 163196412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).