3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

C26H25N3O2S — CID 146246651

IUPAC3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESCOc1ccc(Cn2c(CCCOCc3ccccc3)nc3cnc4ccsc4c32)cc1
InChIInChI=1S/C26H25N3O2S/c1-30-21-11-9-19(10-12-21)17-29-24(8-5-14-31-18-20-6-3-2-4-7-20)28-23-16-27-22-13-15-32-26(22)25(23)29/h2-4,6-7,9-13,15-16H,5,8,14,17-18H2,1H3
InChIKeyATCPJOVILZLTIG-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.85
Rot. Bonds9

About 3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (PubChem CID 146246651) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
PubChem CID146246651
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESCOc1ccc(Cn2c(CCCOCc3ccccc3)nc3cnc4ccsc4c32)cc1
InChIInChI=1S/C26H25N3O2S/c1-30-21-11-9-19(10-12-21)17-29-24(8-5-14-31-18-20-6-3-2-4-7-20)28-23-16-27-22-13-15-32-26(22)25(23)29/h2-4,6-7,9-13,15-16H,5,8,14,17-18H2,1H3
InChIKeyATCPJOVILZLTIG-UHFFFAOYSA-N
XLogP5.85
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (CID 146246651) is 3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is COc1ccc(Cn2c(CCCOCc3ccccc3)nc3cnc4ccsc4c32)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The InChIKey is ATCPJOVILZLTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-30-21-11-9-19(10-12-21)17-29-24(8-5-14-31-18-20-6-3-2-4-7-20)28-23-16-27-22-13-15-32-26(22)25(23)29/h2-4,6-7,9-13,15-16H,5,8,14,17-18H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene has a molecular weight of 443.57 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is sourced from PubChem (CID 146246651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).