2-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-[[2-[(4-methoxyphenyl)methoxy]phenyl]-phenylmethyl]-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C48H49N3O7 — CID 168831921

About 2-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-[[2-[(4-methoxyphenyl)methoxy]phenyl]-phenylmethyl]-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

2-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-[[2-[(4-methoxyphenyl)methoxy]phenyl]-phenylmethyl]-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 168831921) has the molecular formula C48H49N3O7 and a molecular weight of 779.93 g/mol. Its IUPAC name is 2-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-[[2-[(4-methoxyphenyl)methoxy]phenyl]-phenylmethyl]-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

• Compound Name: 2-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-[[2-[(4-methoxyphenyl)methoxy]phenyl]-phenylmethyl]-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 168831921
• Molecular Formula: C48H49N3O7
• Molecular Weight: 779.93 g/mol
• Exact Mass: 779.36
• IUPAC Name: 2-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-[[2-[(4-methoxyphenyl)methoxy]phenyl]-phenylmethyl]-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: COc1ccc(COCCC2N(C(C)C)C(=O)c3c(OCc4ccccc4)c(=O)ccn3N2C(c2ccccc2)c2ccccc2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C48H49N3O7/c1-34(2)50-44(28-30-56-31-36-19-23-39(54-3)24-20-36)51(49-29-27-42(52)47(46(49)48(50)53)58-33-35-13-7-5-8-14-35)45(38-15-9-6-10-16-38)41-17-11-12-18-43(41)57-32-37-21-25-40(55-4)26-22-37/h5-27,29,34,44-45H,28,30-33H2,1-4H3
• InChIKey: DHMRTOLOZLTVNI-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 91.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.93
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-[[2-[(4-methoxyphenyl)methoxy]phenyl]-phenylmethyl]-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The IUPAC name of 2-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-[[2-[(4-methoxyphenyl)methoxy]phenyl]-phenylmethyl]-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 168831921) is 2-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-[[2-[(4-methoxyphenyl)methoxy]phenyl]-phenylmethyl]-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

What is the SMILES notation for 2-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-[[2-[(4-methoxyphenyl)methoxy]phenyl]-phenylmethyl]-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The canonical SMILES for 2-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-[[2-[(4-methoxyphenyl)methoxy]phenyl]-phenylmethyl]-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is COc1ccc(COCCC2N(C(C)C)C(=O)c3c(OCc4ccccc4)c(=O)ccn3N2C(c2ccccc2)c2ccccc2OCc2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-[[2-[(4-methoxyphenyl)methoxy]phenyl]-phenylmethyl]-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The InChIKey is DHMRTOLOZLTVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N3O7/c1-34(2)50-44(28-30-56-31-36-19-23-39(54-3)24-20-36)51(49-29-27-42(52)47(46(49)48(50)53)58-33-35-13-7-5-8-14-35)45(38-15-9-6-10-16-38)41-17-11-12-18-43(41)57-32-37-21-25-40(55-4)26-22-37/h5-27,29,34,44-45H,28,30-33H2,1-4H3.

What are the key properties of 2-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-[[2-[(4-methoxyphenyl)methoxy]phenyl]-phenylmethyl]-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

2-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-[[2-[(4-methoxyphenyl)methoxy]phenyl]-phenylmethyl]-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 779.93 g/mol, XLogP of 8.55, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-[[2-[(4-methoxyphenyl)methoxy]phenyl]-phenylmethyl]-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 168831921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).