5-[2-(2-methoxyethoxy)ethyl]-7,7-bis(methoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

C25H32N4O5 — CID 135961306

IUPAC5-[2-(2-methoxyethoxy)ethyl]-7,7-bis(methoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCOCCOCCN1C(=O)C(COC)(COC)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C25H32N4O5/c1-31-9-10-34-8-7-29-21-11-18-17-6-4-5-16-13-26-28-22(16)23(17)27-20(18)12-19(21)25(14-32-2,15-33-3)24(29)30/h11-13,27H,4-10,14-15H2,1-3H3,(H,26,28)
InChIKeyPUJUWNYHSKXOIJ-UHFFFAOYSA-N
MW468.55 g/mol
LogP2.59
Rot. Bonds10

About 5-[2-(2-methoxyethoxy)ethyl]-7,7-bis(methoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

5-[2-(2-methoxyethoxy)ethyl]-7,7-bis(methoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (PubChem CID 135961306) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is 5-[2-(2-methoxyethoxy)ethyl]-7,7-bis(methoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.

Molecular Properties

Compound Name5-[2-(2-methoxyethoxy)ethyl]-7,7-bis(methoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
PubChem CID135961306
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name5-[2-(2-methoxyethoxy)ethyl]-7,7-bis(methoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCOCCOCCN1C(=O)C(COC)(COC)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C25H32N4O5/c1-31-9-10-34-8-7-29-21-11-18-17-6-4-5-16-13-26-28-22(16)23(17)27-20(18)12-19(21)25(14-32-2,15-33-3)24(29)30/h11-13,27H,4-10,14-15H2,1-3H3,(H,26,28)
InChIKeyPUJUWNYHSKXOIJ-UHFFFAOYSA-N
XLogP2.59
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methoxyethoxy)ethyl]-7,7-bis(methoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The IUPAC name of 5-[2-(2-methoxyethoxy)ethyl]-7,7-bis(methoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (CID 135961306) is 5-[2-(2-methoxyethoxy)ethyl]-7,7-bis(methoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.
What is the SMILES notation for 5-[2-(2-methoxyethoxy)ethyl]-7,7-bis(methoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The canonical SMILES for 5-[2-(2-methoxyethoxy)ethyl]-7,7-bis(methoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is COCCOCCN1C(=O)C(COC)(COC)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.
What is the InChIKey of 5-[2-(2-methoxyethoxy)ethyl]-7,7-bis(methoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The InChIKey is PUJUWNYHSKXOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-31-9-10-34-8-7-29-21-11-18-17-6-4-5-16-13-26-28-22(16)23(17)27-20(18)12-19(21)25(14-32-2,15-33-3)24(29)30/h11-13,27H,4-10,14-15H2,1-3H3,(H,26,28).
What are the key properties of 5-[2-(2-methoxyethoxy)ethyl]-7,7-bis(methoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
5-[2-(2-methoxyethoxy)ethyl]-7,7-bis(methoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one has a molecular weight of 468.55 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxyethoxy)ethyl]-7,7-bis(methoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is sourced from PubChem (CID 135961306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).