12-[3-(4-methylpiperazin-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

C24H25N3O2 — CID 53231657

IUPAC12-[3-(4-methylpiperazin-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILESCN1CCN(CCCOc2ccc3c4c(nccc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C24H25N3O2/c1-26-12-14-27(15-13-26)11-4-16-29-21-8-7-20-22-19(21)9-10-25-23(22)17-5-2-3-6-18(17)24(20)28/h2-3,5-10H,4,11-16H2,1H3
InChIKeyLOIVFJYITDDQIW-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.46
Rot. Bonds5

About 12-[3-(4-methylpiperazin-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

12-[3-(4-methylpiperazin-1-yl)propoxy]-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 53231657) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 12-[3-(4-methylpiperazin-1-yl)propoxy]-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 Name12-[3-(4-methylpiperazin-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
PubChem CID53231657
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name12-[3-(4-methylpiperazin-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILESCN1CCN(CCCOc2ccc3c4c(nccc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C24H25N3O2/c1-26-12-14-27(15-13-26)11-4-16-29-21-8-7-20-22-19(21)9-10-25-23(22)17-5-2-3-6-18(17)24(20)28/h2-3,5-10H,4,11-16H2,1H3
InChIKeyLOIVFJYITDDQIW-UHFFFAOYSA-N
XLogP3.46
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-[3-(4-methylpiperazin-1-yl)propoxy]-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 12-[3-(4-methylpiperazin-1-yl)propoxy]-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 12-[3-(4-methylpiperazin-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one (CID 53231657) is 12-[3-(4-methylpiperazin-1-yl)propoxy]-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 12-[3-(4-methylpiperazin-1-yl)propoxy]-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 12-[3-(4-methylpiperazin-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one is CN1CCN(CCCOc2ccc3c4c(nccc24)-c2ccccc2C3=O)CC1.
What is the InChIKey of 12-[3-(4-methylpiperazin-1-yl)propoxy]-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 LOIVFJYITDDQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-26-12-14-27(15-13-26)11-4-16-29-21-8-7-20-22-19(21)9-10-25-23(22)17-5-2-3-6-18(17)24(20)28/h2-3,5-10H,4,11-16H2,1H3.
What are the key properties of 12-[3-(4-methylpiperazin-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
12-[3-(4-methylpiperazin-1-yl)propoxy]-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 387.48 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(4-methylpiperazin-1-yl)propoxy]-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 53231657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).