5-butoxy-3-(cyclopropylmethyl)-2-(4-hydroxy-4-phenylbutyl)-1-(2-trimethylsilylethoxymethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C31H47N3O5Si — CID 170666554

IUPAC5-butoxy-3-(cyclopropylmethyl)-2-(4-hydroxy-4-phenylbutyl)-1-(2-trimethylsilylethoxymethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCCCOc1c2n(ccc1=O)N(COCC[Si](C)(C)C)C(CCCC(O)c1ccccc1)N(CC1CC1)C2=O
InChIInChI=1S/C31H47N3O5Si/c1-5-6-19-39-30-27(36)17-18-33-29(30)31(37)32(22-24-15-16-24)28(34(33)23-38-20-21-40(2,3)4)14-10-13-26(35)25-11-8-7-9-12-25/h7-9,11-12,17-18,24,26,28,35H,5-6,10,13-16,19-23H2,1-4H3
InChIKeyCKWJVOZNYMANHT-UHFFFAOYSA-N
MW569.82 g/mol
LogP5.37
Rot. Bonds16

About 5-butoxy-3-(cyclopropylmethyl)-2-(4-hydroxy-4-phenylbutyl)-1-(2-trimethylsilylethoxymethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

5-butoxy-3-(cyclopropylmethyl)-2-(4-hydroxy-4-phenylbutyl)-1-(2-trimethylsilylethoxymethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 170666554) has the molecular formula C31H47N3O5Si and a molecular weight of 569.82 g/mol. Its IUPAC name is 5-butoxy-3-(cyclopropylmethyl)-2-(4-hydroxy-4-phenylbutyl)-1-(2-trimethylsilylethoxymethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name5-butoxy-3-(cyclopropylmethyl)-2-(4-hydroxy-4-phenylbutyl)-1-(2-trimethylsilylethoxymethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID170666554
Molecular FormulaC31H47N3O5Si
Molecular Weight569.82 g/mol
Exact Mass569.33
IUPAC Name5-butoxy-3-(cyclopropylmethyl)-2-(4-hydroxy-4-phenylbutyl)-1-(2-trimethylsilylethoxymethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCCCOc1c2n(ccc1=O)N(COCC[Si](C)(C)C)C(CCCC(O)c1ccccc1)N(CC1CC1)C2=O
InChIInChI=1S/C31H47N3O5Si/c1-5-6-19-39-30-27(36)17-18-33-29(30)31(37)32(22-24-15-16-24)28(34(33)23-38-20-21-40(2,3)4)14-10-13-26(35)25-11-8-7-9-12-25/h7-9,11-12,17-18,24,26,28,35H,5-6,10,13-16,19-23H2,1-4H3
InChIKeyCKWJVOZNYMANHT-UHFFFAOYSA-N
XLogP5.37
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.82
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-3-(cyclopropylmethyl)-2-(4-hydroxy-4-phenylbutyl)-1-(2-trimethylsilylethoxymethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 5-butoxy-3-(cyclopropylmethyl)-2-(4-hydroxy-4-phenylbutyl)-1-(2-trimethylsilylethoxymethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 170666554) is 5-butoxy-3-(cyclopropylmethyl)-2-(4-hydroxy-4-phenylbutyl)-1-(2-trimethylsilylethoxymethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 5-butoxy-3-(cyclopropylmethyl)-2-(4-hydroxy-4-phenylbutyl)-1-(2-trimethylsilylethoxymethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 5-butoxy-3-(cyclopropylmethyl)-2-(4-hydroxy-4-phenylbutyl)-1-(2-trimethylsilylethoxymethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CCCCOc1c2n(ccc1=O)N(COCC[Si](C)(C)C)C(CCCC(O)c1ccccc1)N(CC1CC1)C2=O.
What is the InChIKey of 5-butoxy-3-(cyclopropylmethyl)-2-(4-hydroxy-4-phenylbutyl)-1-(2-trimethylsilylethoxymethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is CKWJVOZNYMANHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O5Si/c1-5-6-19-39-30-27(36)17-18-33-29(30)31(37)32(22-24-15-16-24)28(34(33)23-38-20-21-40(2,3)4)14-10-13-26(35)25-11-8-7-9-12-25/h7-9,11-12,17-18,24,26,28,35H,5-6,10,13-16,19-23H2,1-4H3.
What are the key properties of 5-butoxy-3-(cyclopropylmethyl)-2-(4-hydroxy-4-phenylbutyl)-1-(2-trimethylsilylethoxymethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
5-butoxy-3-(cyclopropylmethyl)-2-(4-hydroxy-4-phenylbutyl)-1-(2-trimethylsilylethoxymethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 569.82 g/mol, XLogP of 5.37, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-3-(cyclopropylmethyl)-2-(4-hydroxy-4-phenylbutyl)-1-(2-trimethylsilylethoxymethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 170666554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).