[5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate

C30H26N4O3 — CID 3339432

IUPAC[5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate
SMILESCCOCCCn1cc(OC(=O)c2ccccc2)c2c1nc(-c1ccccc1)n1c3ccccc3nc21
InChIInChI=1S/C30H26N4O3/c1-2-36-19-11-18-33-20-25(37-30(35)22-14-7-4-8-15-22)26-28(33)32-27(21-12-5-3-6-13-21)34-24-17-10-9-16-23(24)31-29(26)34/h3-10,12-17,20H,2,11,18-19H2,1H3
InChIKeyQHJNJKAMKDIREN-UHFFFAOYSA-N
MW490.56 g/mol
LogP6.15
Rot. Bonds8

About [5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate

[5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate (PubChem CID 3339432) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is [5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate.

Molecular Properties

Compound Name[5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate
PubChem CID3339432
Molecular FormulaC30H26N4O3
Molecular Weight490.56 g/mol
Exact Mass490.20
IUPAC Name[5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate
SMILESCCOCCCn1cc(OC(=O)c2ccccc2)c2c1nc(-c1ccccc1)n1c3ccccc3nc21
InChIInChI=1S/C30H26N4O3/c1-2-36-19-11-18-33-20-25(37-30(35)22-14-7-4-8-15-22)26-28(33)32-27(21-12-5-3-6-13-21)34-24-17-10-9-16-23(24)31-29(26)34/h3-10,12-17,20H,2,11,18-19H2,1H3
InChIKeyQHJNJKAMKDIREN-UHFFFAOYSA-N
XLogP6.15
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate?
The IUPAC name of [5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate (CID 3339432) is [5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate.
What is the SMILES notation for [5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate?
The canonical SMILES for [5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate is CCOCCCn1cc(OC(=O)c2ccccc2)c2c1nc(-c1ccccc1)n1c3ccccc3nc21.
What is the InChIKey of [5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate?
The InChIKey is QHJNJKAMKDIREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3/c1-2-36-19-11-18-33-20-25(37-30(35)22-14-7-4-8-15-22)26-28(33)32-27(21-12-5-3-6-13-21)34-24-17-10-9-16-23(24)31-29(26)34/h3-10,12-17,20H,2,11,18-19H2,1H3.
What are the key properties of [5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate?
[5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate has a molecular weight of 490.56 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate is sourced from PubChem (CID 3339432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).