4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene

C29H25N3O — CID 171780827

IUPAC4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene
SMILESCOc1ccc(-c2cn3ccc4c5ccccc5n(CCCc5ccccc5)c4c3n2)cc1
InChIInChI=1S/C29H25N3O/c1-33-23-15-13-22(14-16-23)26-20-31-19-17-25-24-11-5-6-12-27(24)32(28(25)29(31)30-26)18-7-10-21-8-3-2-4-9-21/h2-6,8-9,11-17,19-20H,7,10,18H2,1H3
InChIKeyLVOZLNVXSMWOHG-UHFFFAOYSA-N
MW431.54 g/mol
LogP6.75
Rot. Bonds6

About 4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene

4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene (PubChem CID 171780827) has the molecular formula C29H25N3O and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene
PubChem CID171780827
Molecular FormulaC29H25N3O
Molecular Weight431.54 g/mol
Exact Mass431.20
IUPAC Name4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene
SMILESCOc1ccc(-c2cn3ccc4c5ccccc5n(CCCc5ccccc5)c4c3n2)cc1
InChIInChI=1S/C29H25N3O/c1-33-23-15-13-22(14-16-23)26-20-31-19-17-25-24-11-5-6-12-27(24)32(28(25)29(31)30-26)18-7-10-21-8-3-2-4-9-21/h2-6,8-9,11-17,19-20H,7,10,18H2,1H3
InChIKeyLVOZLNVXSMWOHG-UHFFFAOYSA-N
XLogP6.75
TPSA31.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene?
The IUPAC name of 4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene (CID 171780827) is 4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene.
What is the SMILES notation for 4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene?
The canonical SMILES for 4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene is COc1ccc(-c2cn3ccc4c5ccccc5n(CCCc5ccccc5)c4c3n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene?
The InChIKey is LVOZLNVXSMWOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O/c1-33-23-15-13-22(14-16-23)26-20-31-19-17-25-24-11-5-6-12-27(24)32(28(25)29(31)30-26)18-7-10-21-8-3-2-4-9-21/h2-6,8-9,11-17,19-20H,7,10,18H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene?
4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene has a molecular weight of 431.54 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene is sourced from PubChem (CID 171780827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).