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

C27H29N3O3 — CID 178186620

IUPAC5-(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
SMILESCCOc1ccc(C2NNC3c4cc5c(cc4N(Cc4ccc(C)cc4)CC23)OCO5)cc1
InChIInChI=1S/C27H29N3O3/c1-3-31-20-10-8-19(9-11-20)26-22-15-30(14-18-6-4-17(2)5-7-18)23-13-25-24(32-16-33-25)12-21(23)27(22)29-28-26/h4-13,22,26-29H,3,14-16H2,1-2H3
InChIKeyCRKBIWOIEQUAFW-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.65
Rot. Bonds5

About 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

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 (PubChem CID 178186620) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID178186620
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name5-(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
SMILESCCOc1ccc(C2NNC3c4cc5c(cc4N(Cc4ccc(C)cc4)CC23)OCO5)cc1
InChIInChI=1S/C27H29N3O3/c1-3-31-20-10-8-19(9-11-20)26-22-15-30(14-18-6-4-17(2)5-7-18)23-13-25-24(32-16-33-25)12-21(23)27(22)29-28-26/h4-13,22,26-29H,3,14-16H2,1-2H3
InChIKeyCRKBIWOIEQUAFW-UHFFFAOYSA-N
XLogP4.65
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-(4-chlorophenyl)-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 178186707
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
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-[(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-(4-methoxyphenyl)-8-methyl-5-[(4-methylphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178187032
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
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
8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178186917
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-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178187161
3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178186962
6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3577502

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(C2NNC3c4cc5c(cc4N(Cc4ccc(C)cc4)CC23)OCO5)cc1.
What is the InChIKey of 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?
The InChIKey is CRKBIWOIEQUAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-3-31-20-10-8-19(9-11-20)26-22-15-30(14-18-6-4-17(2)5-7-18)23-13-25-24(32-16-33-25)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-[(4-methylphenyl)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-[(4-methylphenyl)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 443.55 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178186620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).