N-[[1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-8-yl]methyl]acetamide

C33H34N4O5 — CID 70368628

IUPACN-[[1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-8-yl]methyl]acetamide
SMILESCOCCN1CN(C(c2ccccc2)c2ccccc2)n2c(CNC(C)=O)cc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C33H34N4O5/c1-24(38)34-21-28-20-29(39)32(42-22-25-12-6-3-7-13-25)31-33(40)35(18-19-41-2)23-36(37(28)31)30(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,20,30H,18-19,21-23H2,1-2H3,(H,34,38)
InChIKeyYJQBOCWQIBLRRD-UHFFFAOYSA-N
MW566.66 g/mol
LogP3.85
Rot. Bonds11

About N-[[1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-8-yl]methyl]acetamide

N-[[1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-8-yl]methyl]acetamide (PubChem CID 70368628) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is N-[[1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-8-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-8-yl]methyl]acetamide
PubChem CID70368628
Molecular FormulaC33H34N4O5
Molecular Weight566.66 g/mol
Exact Mass566.25
IUPAC NameN-[[1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-8-yl]methyl]acetamide
SMILESCOCCN1CN(C(c2ccccc2)c2ccccc2)n2c(CNC(C)=O)cc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C33H34N4O5/c1-24(38)34-21-28-20-29(39)32(42-22-25-12-6-3-7-13-25)31-33(40)35(18-19-41-2)23-36(37(28)31)30(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,20,30H,18-19,21-23H2,1-2H3,(H,34,38)
InChIKeyYJQBOCWQIBLRRD-UHFFFAOYSA-N
XLogP3.85
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzhydryl-5-hydroxy-3-(2-methoxyethyl)-8-(pyrrolidin-1-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-benzhydryl-8-(hydroxymethyl)-3-(2-methoxyethyl)-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-8-carbaldehyde;1-benzhydryl-3-(2-methoxyethyl)-5-phenylmethoxy-8-(pyrrolidin-1-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 158922293
3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione
CID 153312163
N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide
CID 70368497
1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70369349
3-(2-aminoethyl)-1-benzhydryl-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;tert-butyl N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]carbamate
CID 161252007
(2R)-2-amino-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-phenylacetamide
CID 118632778
1-benzhydryl-7-[3-(2,4-difluorophenyl)propanoyl]-3-(2-methoxyethyl)-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-benzhydryl-5-hydroxy-3-(2-methoxyethyl)-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid;1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid;7-[3-(2,4-difluorophenyl)propanoyl]-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;methane
CID 157251256
(4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 88612455
1-benzhydryl-3-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 156560394
1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368390
2-amino-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide
CID 118632777
tert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate
CID 147144744

Frequently Asked Questions

What is the IUPAC name of N-[[1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-8-yl]methyl]acetamide?
The IUPAC name of N-[[1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-8-yl]methyl]acetamide (CID 70368628) is N-[[1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-8-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-8-yl]methyl]acetamide?
The canonical SMILES for N-[[1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-8-yl]methyl]acetamide is COCCN1CN(C(c2ccccc2)c2ccccc2)n2c(CNC(C)=O)cc(=O)c(OCc3ccccc3)c2C1=O.
What is the InChIKey of N-[[1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-8-yl]methyl]acetamide?
The InChIKey is YJQBOCWQIBLRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O5/c1-24(38)34-21-28-20-29(39)32(42-22-25-12-6-3-7-13-25)31-33(40)35(18-19-41-2)23-36(37(28)31)30(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,20,30H,18-19,21-23H2,1-2H3,(H,34,38).
What are the key properties of N-[[1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-8-yl]methyl]acetamide?
N-[[1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-8-yl]methyl]acetamide has a molecular weight of 566.66 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-8-yl]methyl]acetamide is sourced from PubChem (CID 70368628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).