7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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

C25H32N4O3 — CID 135961247

IUPAC7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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
SMILESCCC1(CC)C(=O)N(CCOCCOC)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C25H32N4O3/c1-4-25(5-2)19-14-20-18(13-21(19)29(24(25)30)9-10-32-12-11-31-3)17-8-6-7-16-15-26-28-22(16)23(17)27-20/h13-15,27H,4-12H2,1-3H3,(H,26,28)
InChIKeyWAUSDTUCFDBLTO-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.11
Rot. Bonds8

About 7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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

7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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 135961247) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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 Name7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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 CID135961247
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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
SMILESCCC1(CC)C(=O)N(CCOCCOC)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C25H32N4O3/c1-4-25(5-2)19-14-20-18(13-21(19)29(24(25)30)9-10-32-12-11-31-3)17-8-6-7-16-15-26-28-22(16)23(17)27-20/h13-15,27H,4-12H2,1-3H3,(H,26,28)
InChIKeyWAUSDTUCFDBLTO-UHFFFAOYSA-N
XLogP4.11
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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 7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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 135961247) is 7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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 7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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 7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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 CCC1(CC)C(=O)N(CCOCCOC)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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 WAUSDTUCFDBLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-4-25(5-2)19-14-20-18(13-21(19)29(24(25)30)9-10-32-12-11-31-3)17-8-6-7-16-15-26-28-22(16)23(17)27-20/h13-15,27H,4-12H2,1-3H3,(H,26,28).
What are the key properties of 7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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?
7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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 436.56 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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 135961247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).