4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one

C24H28N4O5 — CID 166835881

IUPAC4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cc(cc(OCCN3CCOCC3)c2)CO1
InChIInChI=1S/C24H28N4O5/c29-24-25-4-1-8-31-19-2-3-22-21(15-19)23(27-26-22)18-12-17(16-33-24)13-20(14-18)32-11-7-28-5-9-30-10-6-28/h2-3,12-15H,1,4-11,16H2,(H,25,29)(H,26,27)
InChIKeyIGGCAKBKDQVKQK-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.95
Rot. Bonds4

About 4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one

4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one (PubChem CID 166835881) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one.

Molecular Properties

Compound Name4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
PubChem CID166835881
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cc(cc(OCCN3CCOCC3)c2)CO1
InChIInChI=1S/C24H28N4O5/c29-24-25-4-1-8-31-19-2-3-22-21(15-19)23(27-26-22)18-12-17(16-33-24)13-20(14-18)32-11-7-28-5-9-30-10-6-28/h2-3,12-15H,1,4-11,16H2,(H,25,29)(H,26,27)
InChIKeyIGGCAKBKDQVKQK-UHFFFAOYSA-N
XLogP2.95
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The IUPAC name of 4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one (CID 166835881) is 4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one.
What is the SMILES notation for 4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The canonical SMILES for 4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one is O=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cc(cc(OCCN3CCOCC3)c2)CO1.
What is the InChIKey of 4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The InChIKey is IGGCAKBKDQVKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c29-24-25-4-1-8-31-19-2-3-22-21(15-19)23(27-26-22)18-12-17(16-33-24)13-20(14-18)32-11-7-28-5-9-30-10-6-28/h2-3,12-15H,1,4-11,16H2,(H,25,29)(H,26,27).
What are the key properties of 4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one has a molecular weight of 452.51 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one is sourced from PubChem (CID 166835881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).