7,7-diethyl-5-(2-phenoxyethyl)-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

C28H30N4O2 — CID 135961461

IUPAC7,7-diethyl-5-(2-phenoxyethyl)-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(CCOc2ccccc2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C28H30N4O2/c1-3-28(4-2)22-16-23-21(20-12-8-9-18-17-29-31-25(18)26(20)30-23)15-24(22)32(27(28)33)13-14-34-19-10-6-5-7-11-19/h5-7,10-11,15-17,30H,3-4,8-9,12-14H2,1-2H3,(H,29,31)
InChIKeyPFUKEOWKIHUSRS-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.53
Rot. Bonds6

About 7,7-diethyl-5-(2-phenoxyethyl)-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-phenoxyethyl)-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 135961461) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 7,7-diethyl-5-(2-phenoxyethyl)-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-phenoxyethyl)-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 CID135961461
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name7,7-diethyl-5-(2-phenoxyethyl)-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(CCOc2ccccc2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C28H30N4O2/c1-3-28(4-2)22-16-23-21(20-12-8-9-18-17-29-31-25(18)26(20)30-23)15-24(22)32(27(28)33)13-14-34-19-10-6-5-7-11-19/h5-7,10-11,15-17,30H,3-4,8-9,12-14H2,1-2H3,(H,29,31)
InChIKeyPFUKEOWKIHUSRS-UHFFFAOYSA-N
XLogP5.53
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,7-diethyl-5-(2-phenoxyethyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,7-diethyl-5-(2-phenoxyethyl)-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-phenoxyethyl)-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 135961461) is 7,7-diethyl-5-(2-phenoxyethyl)-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-phenoxyethyl)-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-phenoxyethyl)-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(CCOc2ccccc2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 7,7-diethyl-5-(2-phenoxyethyl)-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 PFUKEOWKIHUSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-3-28(4-2)22-16-23-21(20-12-8-9-18-17-29-31-25(18)26(20)30-23)15-24(22)32(27(28)33)13-14-34-19-10-6-5-7-11-19/h5-7,10-11,15-17,30H,3-4,8-9,12-14H2,1-2H3,(H,29,31).
What are the key properties of 7,7-diethyl-5-(2-phenoxyethyl)-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-phenoxyethyl)-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 454.57 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diethyl-5-(2-phenoxyethyl)-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 135961461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).