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

C29H32N4O2 — CID 135961249

IUPAC7,7-diethyl-5-(2-phenylmethoxyethyl)-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(CCOCc2ccccc2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C29H32N4O2/c1-3-29(4-2)23-16-24-22(21-12-8-11-20-17-30-32-26(20)27(21)31-24)15-25(23)33(28(29)34)13-14-35-18-19-9-6-5-7-10-19/h5-7,9-10,15-17,31H,3-4,8,11-14,18H2,1-2H3,(H,30,32)
InChIKeyNONXKCOOZGSONW-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.67
Rot. Bonds7

About 7,7-diethyl-5-(2-phenylmethoxyethyl)-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-phenylmethoxyethyl)-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 135961249) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 7,7-diethyl-5-(2-phenylmethoxyethyl)-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-phenylmethoxyethyl)-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 CID135961249
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name7,7-diethyl-5-(2-phenylmethoxyethyl)-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(CCOCc2ccccc2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C29H32N4O2/c1-3-29(4-2)23-16-24-22(21-12-8-11-20-17-30-32-26(20)27(21)31-24)15-25(23)33(28(29)34)13-14-35-18-19-9-6-5-7-10-19/h5-7,9-10,15-17,31H,3-4,8,11-14,18H2,1-2H3,(H,30,32)
InChIKeyNONXKCOOZGSONW-UHFFFAOYSA-N
XLogP5.67
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenylmethoxyethyl)-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-phenylmethoxyethyl)-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-phenylmethoxyethyl)-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 135961249) is 7,7-diethyl-5-(2-phenylmethoxyethyl)-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-phenylmethoxyethyl)-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-phenylmethoxyethyl)-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(CCOCc2ccccc2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 7,7-diethyl-5-(2-phenylmethoxyethyl)-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 NONXKCOOZGSONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-3-29(4-2)23-16-24-22(21-12-8-11-20-17-30-32-26(20)27(21)31-24)15-25(23)33(28(29)34)13-14-35-18-19-9-6-5-7-10-19/h5-7,9-10,15-17,31H,3-4,8,11-14,18H2,1-2H3,(H,30,32).
What are the key properties of 7,7-diethyl-5-(2-phenylmethoxyethyl)-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-phenylmethoxyethyl)-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 468.60 g/mol, XLogP of 5.67, 7 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-phenylmethoxyethyl)-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 135961249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).