5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene

C27H30N4O4 — CID 167674454

IUPAC5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene
SMILESCN1CCc2[nH]c3cc4c(cc3c2CC1)OCO4.CN1CCc2c([nH]c3cc4c(cc23)OCO4)C1
InChIInChI=1S/C14H16N2O2.C13H14N2O2/c1-16-4-2-9-10-6-13-14(18-8-17-13)7-12(10)15-11(9)3-5-16;1-15-3-2-8-9-4-12-13(17-7-16-12)5-10(9)14-11(8)6-15/h6-7,15H,2-5,8H2,1H3;4-5,14H,2-3,6-7H2,1H3
InChIKeyUPLAOKXNKAJIQQ-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.81
Rot. Bonds

About 5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene

5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene (PubChem CID 167674454) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene.

Molecular Properties

Compound Name5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene
PubChem CID167674454
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene
SMILESCN1CCc2[nH]c3cc4c(cc3c2CC1)OCO4.CN1CCc2c([nH]c3cc4c(cc23)OCO4)C1
InChIInChI=1S/C14H16N2O2.C13H14N2O2/c1-16-4-2-9-10-6-13-14(18-8-17-13)7-12(10)15-11(9)3-5-16;1-15-3-2-8-9-4-12-13(17-7-16-12)5-10(9)14-11(8)6-15/h6-7,15H,2-5,8H2,1H3;4-5,14H,2-3,6-7H2,1H3
InChIKeyUPLAOKXNKAJIQQ-UHFFFAOYSA-N
XLogP3.81
TPSA74.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene?
The IUPAC name of 5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene (CID 167674454) is 5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene.
What is the SMILES notation for 5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene?
The canonical SMILES for 5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene is CN1CCc2[nH]c3cc4c(cc3c2CC1)OCO4.CN1CCc2c([nH]c3cc4c(cc23)OCO4)C1.
What is the InChIKey of 5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene?
The InChIKey is UPLAOKXNKAJIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.C13H14N2O2/c1-16-4-2-9-10-6-13-14(18-8-17-13)7-12(10)15-11(9)3-5-16;1-15-3-2-8-9-4-12-13(17-7-16-12)5-10(9)14-11(8)6-15/h6-7,15H,2-5,8H2,1H3;4-5,14H,2-3,6-7H2,1H3.
What are the key properties of 5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene?
5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene has a molecular weight of 474.56 g/mol, XLogP of 3.81, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene is sourced from PubChem (CID 167674454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).