tert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate

C23H29N3O6 — CID 147144744

IUPACtert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate
SMILESCC(C)N1CN(C(=O)OC(C)(C)C)n2c(CO)cc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C23H29N3O6/c1-15(2)24-14-25(22(30)32-23(3,4)5)26-17(12-27)11-18(28)20(19(26)21(24)29)31-13-16-9-7-6-8-10-16/h6-11,15,27H,12-14H2,1-5H3
InChIKeyBSUZUSNBFCKZFZ-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.61
Rot. Bonds5

About tert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate

tert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate (PubChem CID 147144744) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is tert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate
PubChem CID147144744
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Nametert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate
SMILESCC(C)N1CN(C(=O)OC(C)(C)C)n2c(CO)cc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C23H29N3O6/c1-15(2)24-14-25(22(30)32-23(3,4)5)26-17(12-27)11-18(28)20(19(26)21(24)29)31-13-16-9-7-6-8-10-16/h6-11,15,27H,12-14H2,1-5H3
InChIKeyBSUZUSNBFCKZFZ-UHFFFAOYSA-N
XLogP2.61
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70369349
(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
8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxy-3-propan-2-yl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70369375
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 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate
CID 175032576
N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide
CID 118624559
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate
CID 15780234
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
tert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate
CID 168831893
tert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 129106149
1-(2-amino-3-methylbutyl)-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one
CID 155679765
N-[(2,4-difluorophenyl)methyl]-3-methyl-2,7,10-trioxo-8-phenylmethoxy-11-propan-2-yl-1,3,11,13-tetrazatricyclo[7.3.1.05,13]trideca-5,8-diene-6-carboxamide
CID 153312164

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate.
What is the SMILES notation for tert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate?
The canonical SMILES for tert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate is CC(C)N1CN(C(=O)OC(C)(C)C)n2c(CO)cc(=O)c(OCc3ccccc3)c2C1=O.
What is the InChIKey of tert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate?
The InChIKey is BSUZUSNBFCKZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-15(2)24-14-25(22(30)32-23(3,4)5)26-17(12-27)11-18(28)20(19(26)21(24)29)31-13-16-9-7-6-8-10-16/h6-11,15,27H,12-14H2,1-5H3.
What are the key properties of tert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate?
tert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate is sourced from PubChem (CID 147144744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).