11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one

C22H28N6O3 — CID 136592386

IUPAC11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one
SMILESCOCCOCCN1CCNC(=O)c2cccc(c2)-c2cnc3ccc(nn23)NCC1
InChIInChI=1S/C22H28N6O3/c1-30-13-14-31-12-11-27-9-7-23-20-5-6-21-25-16-19(28(21)26-20)17-3-2-4-18(15-17)22(29)24-8-10-27/h2-6,15-16H,7-14H2,1H3,(H,23,26)(H,24,29)
InChIKeyAUZSPDYJOKIWIG-UHFFFAOYSA-N
MW424.51 g/mol
LogP1.52
Rot. Bonds6

About 11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one

11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one (PubChem CID 136592386) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one.

Molecular Properties

Compound Name11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one
PubChem CID136592386
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one
SMILESCOCCOCCN1CCNC(=O)c2cccc(c2)-c2cnc3ccc(nn23)NCC1
InChIInChI=1S/C22H28N6O3/c1-30-13-14-31-12-11-27-9-7-23-20-5-6-21-25-16-19(28(21)26-20)17-3-2-4-18(15-17)22(29)24-8-10-27/h2-6,15-16H,7-14H2,1H3,(H,23,26)(H,24,29)
InChIKeyAUZSPDYJOKIWIG-UHFFFAOYSA-N
XLogP1.52
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one with MolForge

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Related Compounds

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CID 136932894
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CID 137121352
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Frequently Asked Questions

What is the IUPAC name of 11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one?
The IUPAC name of 11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one (CID 136592386) is 11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one.
What is the SMILES notation for 11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one?
The canonical SMILES for 11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one is COCCOCCN1CCNC(=O)c2cccc(c2)-c2cnc3ccc(nn23)NCC1.
What is the InChIKey of 11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one?
The InChIKey is AUZSPDYJOKIWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-30-13-14-31-12-11-27-9-7-23-20-5-6-21-25-16-19(28(21)26-20)17-3-2-4-18(15-17)22(29)24-8-10-27/h2-6,15-16H,7-14H2,1H3,(H,23,26)(H,24,29).
What are the key properties of 11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one?
11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one has a molecular weight of 424.51 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one is sourced from PubChem (CID 136592386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).