4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

C22H24N4O3 — CID 11338344

IUPAC4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESCOCCN1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1
InChIInChI=1S/C22H24N4O3/c1-28-12-11-25-7-9-26(10-8-25)14-15-5-6-18-17(13-15)21-20-16(22(27)24-23-21)3-2-4-19(20)29-18/h2-6,13H,7-12,14H2,1H3,(H,24,27)
InChIKeyQAVOZOQGAIMEKT-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.46
Rot. Bonds5

About 4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (PubChem CID 11338344) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.

Molecular Properties

Compound Name4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
PubChem CID11338344
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESCOCCN1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1
InChIInChI=1S/C22H24N4O3/c1-28-12-11-25-7-9-26(10-8-25)14-15-5-6-18-17(13-15)21-20-16(22(27)24-23-21)3-2-4-19(20)29-18/h2-6,13H,7-12,14H2,1H3,(H,24,27)
InChIKeyQAVOZOQGAIMEKT-UHFFFAOYSA-N
XLogP2.46
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The IUPAC name of 4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (CID 11338344) is 4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.
What is the SMILES notation for 4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The canonical SMILES for 4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is COCCN1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1.
What is the InChIKey of 4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The InChIKey is QAVOZOQGAIMEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-28-12-11-25-7-9-26(10-8-25)14-15-5-6-18-17(13-15)21-20-16(22(27)24-23-21)3-2-4-19(20)29-18/h2-6,13H,7-12,14H2,1H3,(H,24,27).
What are the key properties of 4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one has a molecular weight of 392.46 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is sourced from PubChem (CID 11338344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).