5-(4-ethoxyphenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene

C27H29N3O4 — CID 178186573

IUPAC5-(4-ethoxyphenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
SMILESCCOc1ccc(C2NNC3c4cc5c(cc4N(Cc4cccc(OC)c4)CC23)OCO5)cc1
InChIInChI=1S/C27H29N3O4/c1-3-32-19-9-7-18(8-10-19)26-22-15-30(14-17-5-4-6-20(11-17)31-2)23-13-25-24(33-16-34-25)12-21(23)27(22)29-28-26/h4-13,22,26-29H,3,14-16H2,1-2H3
InChIKeyHULNIAXJQADCDP-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.35
Rot. Bonds6

About 5-(4-ethoxyphenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene

5-(4-ethoxyphenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene (PubChem CID 178186573) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
PubChem CID178186573
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name5-(4-ethoxyphenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
SMILESCCOc1ccc(C2NNC3c4cc5c(cc4N(Cc4cccc(OC)c4)CC23)OCO5)cc1
InChIInChI=1S/C27H29N3O4/c1-3-32-19-9-7-18(8-10-19)26-22-15-30(14-17-5-4-6-20(11-17)31-2)23-13-25-24(33-16-34-25)12-21(23)27(22)29-28-26/h4-13,22,26-29H,3,14-16H2,1-2H3
InChIKeyHULNIAXJQADCDP-UHFFFAOYSA-N
XLogP4.35
TPSA64.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5-(4-ethoxyphenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene with MolForge

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Related Compounds

5-(4-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178188002
5-(4-ethoxyphenyl)-8-[(4-methylphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178186620
8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178187161
8-benzyl-5-(4-ethylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178188004
8-[(3-fluorophenyl)methyl]-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178186664
8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178186917
8-[(4-fluorophenyl)methyl]-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178186661
3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178187920
3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178186502
3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178186497
1-[(4-ethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 2168286
(2R)-2-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]imidazolidine
CID 92569271

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene?
The IUPAC name of 5-(4-ethoxyphenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene (CID 178186573) is 5-(4-ethoxyphenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene.
What is the SMILES notation for 5-(4-ethoxyphenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene?
The canonical SMILES for 5-(4-ethoxyphenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene is CCOc1ccc(C2NNC3c4cc5c(cc4N(Cc4cccc(OC)c4)CC23)OCO5)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene?
The InChIKey is HULNIAXJQADCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-3-32-19-9-7-18(8-10-19)26-22-15-30(14-17-5-4-6-20(11-17)31-2)23-13-25-24(33-16-34-25)12-21(23)27(22)29-28-26/h4-13,22,26-29H,3,14-16H2,1-2H3.
What are the key properties of 5-(4-ethoxyphenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene?
5-(4-ethoxyphenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene has a molecular weight of 459.55 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene is sourced from PubChem (CID 178186573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).