2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

C28H29N3O3 — CID 5301984

IUPAC2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESC=CCNC(=O)c1c(-c2ccc(OC)cc2)c2c3n(c(-c4ccc(OC)cc4)cn13)CCCC2
InChIInChI=1S/C28H29N3O3/c1-4-16-29-27(32)26-25(20-10-14-22(34-3)15-11-20)23-7-5-6-17-30-24(18-31(26)28(23)30)19-8-12-21(33-2)13-9-19/h4,8-15,18H,1,5-7,16-17H2,2-3H3,(H,29,32)
InChIKeyFCVAMZJQCREKME-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.34
Rot. Bonds7

About 2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 5301984) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

Compound Name2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
PubChem CID5301984
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESC=CCNC(=O)c1c(-c2ccc(OC)cc2)c2c3n(c(-c4ccc(OC)cc4)cn13)CCCC2
InChIInChI=1S/C28H29N3O3/c1-4-16-29-27(32)26-25(20-10-14-22(34-3)15-11-20)23-7-5-6-17-30-24(18-31(26)28(23)30)19-8-12-21(33-2)13-9-19/h4,8-15,18H,1,5-7,16-17H2,2-3H3,(H,29,32)
InChIKeyFCVAMZJQCREKME-UHFFFAOYSA-N
XLogP5.34
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide with MolForge

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Related Compounds

2-(4-methoxyphenyl)-N,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3780281
6-(4-fluorophenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2036361
2-(3,4-dichlorophenyl)-N,6-bis(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2063151
N-cyclohexyl-2-(4-methoxyphenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3674888
1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone
CID 2010987
N-cyclohexyl-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2010654
N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3776682
2,6-bis(4-methylphenyl)-N-propyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2007861
1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one
CID 2017641
1-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one
CID 2003638
6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34638163
2-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-N-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 44666413

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The IUPAC name of 2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (CID 5301984) is 2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.
What is the SMILES notation for 2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The canonical SMILES for 2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is C=CCNC(=O)c1c(-c2ccc(OC)cc2)c2c3n(c(-c4ccc(OC)cc4)cn13)CCCC2.
What is the InChIKey of 2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The InChIKey is FCVAMZJQCREKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-4-16-29-27(32)26-25(20-10-14-22(34-3)15-11-20)23-7-5-6-17-30-24(18-31(26)28(23)30)19-8-12-21(33-2)13-9-19/h4,8-15,18H,1,5-7,16-17H2,2-3H3,(H,29,32).
What are the key properties of 2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 5301984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).