12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C25H26N4O2 — CID 154954171

IUPAC12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESO=C1CN2c3c(cccc3C3CN(CCCOc4cccc5cccnc45)CCC32)N1
InChIInChI=1S/C25H26N4O2/c30-23-16-29-21-10-13-28(15-19(21)18-7-2-8-20(27-23)25(18)29)12-4-14-31-22-9-1-5-17-6-3-11-26-24(17)22/h1-3,5-9,11,19,21H,4,10,12-16H2,(H,27,30)
InChIKeyYESIVTWYBVBRIX-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.63
Rot. Bonds5

About 12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 154954171) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

Molecular Properties

Compound Name12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
PubChem CID154954171
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESO=C1CN2c3c(cccc3C3CN(CCCOc4cccc5cccnc45)CCC32)N1
InChIInChI=1S/C25H26N4O2/c30-23-16-29-21-10-13-28(15-19(21)18-7-2-8-20(27-23)25(18)29)12-4-14-31-22-9-1-5-17-6-3-11-26-24(17)22/h1-3,5-9,11,19,21H,4,10,12-16H2,(H,27,30)
InChIKeyYESIVTWYBVBRIX-UHFFFAOYSA-N
XLogP3.63
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The IUPAC name of 12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 154954171) is 12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.
What is the SMILES notation for 12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The canonical SMILES for 12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is O=C1CN2c3c(cccc3C3CN(CCCOc4cccc5cccnc45)CCC32)N1.
What is the InChIKey of 12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The InChIKey is YESIVTWYBVBRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c30-23-16-29-21-10-13-28(15-19(21)18-7-2-8-20(27-23)25(18)29)12-4-14-31-22-9-1-5-17-6-3-11-26-24(17)22/h1-3,5-9,11,19,21H,4,10,12-16H2,(H,27,30).
What are the key properties of 12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 414.51 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-quinolin-8-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 154954171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).