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

C56H58N8O8 — CID 161252007

IUPAC3-(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
SMILESCC(C)(C)OC(=O)NCCN1CN(C(c2ccccc2)c2ccccc2)n2ccc(=O)c(OCc3ccccc3)c2C1=O.NCCN1CN(C(c2ccccc2)c2ccccc2)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C34H36N4O5.C22H22N4O3/c1-34(2,3)43-33(41)35-20-22-36-24-38(29(26-15-9-5-10-16-26)27-17-11-6-12-18-27)37-21-19-28(39)31(30(37)32(36)40)42-23-25-13-7-4-8-14-25;23-12-14-24-15-26(25-13-11-18(27)21(28)20(25)22(24)29)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h4-19,21,29H,20,22-24H2,1-3H3,(H,35,41);1-11,13,19,28H,12,14-15,23H2
InChIKeyVBJVEGFXTVXRGB-UHFFFAOYSA-N
MW971.13 g/mol
LogP6.75
Rot. Bonds14

About 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

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 (PubChem CID 161252007) has the molecular formula C56H58N8O8 and a molecular weight of 971.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID161252007
Molecular FormulaC56H58N8O8
Molecular Weight971.13 g/mol
Exact Mass970.44
IUPAC Name3-(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
SMILESCC(C)(C)OC(=O)NCCN1CN(C(c2ccccc2)c2ccccc2)n2ccc(=O)c(OCc3ccccc3)c2C1=O.NCCN1CN(C(c2ccccc2)c2ccccc2)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C34H36N4O5.C22H22N4O3/c1-34(2,3)43-33(41)35-20-22-36-24-38(29(26-15-9-5-10-16-26)27-17-11-6-12-18-27)37-21-19-28(39)31(30(37)32(36)40)42-23-25-13-7-4-8-14-25;23-12-14-24-15-26(25-13-11-18(27)21(28)20(25)22(24)29)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h4-19,21,29H,20,22-24H2,1-3H3,(H,35,41);1-11,13,19,28H,12,14-15,23H2
InChIKeyVBJVEGFXTVXRGB-UHFFFAOYSA-N
XLogP6.75
TPSA184.91 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.13
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide
CID 70368497
N-[2-(1-benzhydryl-5-hydroxy-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]methanesulfonamide
CID 70370125
(1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate
CID 172970042
1-benzhydryl-3-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 156560394
tert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate
CID 168831893
1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368390
[1-[(2-ethoxy-4,5-difluorophenyl)-phenylmethyl]-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate
CID 170176964
2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 134464582
tert-butyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]carbamate
CID 163999089
3-[(2S)-butan-2-yl]-1-[(R)-(3,4-difluoro-2-prop-2-enoxyphenyl)-phenylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 167283186
tert-butyl N-[2-(1-benzhydryl-3-hydroxyazetidin-3-yl)ethyl]carbamate
CID 138987642
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCCN1CN(C(c2ccccc2)c2ccccc2)n2ccc(=O)c(OCc3ccccc3)c2C1=O.NCCN1CN(C(c2ccccc2)c2ccccc2)n2ccc(=O)c(O)c2C1=O.
What is the InChIKey of 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?
The InChIKey is VBJVEGFXTVXRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O5.C22H22N4O3/c1-34(2,3)43-33(41)35-20-22-36-24-38(29(26-15-9-5-10-16-26)27-17-11-6-12-18-27)37-21-19-28(39)31(30(37)32(36)40)42-23-25-13-7-4-8-14-25;23-12-14-24-15-26(25-13-11-18(27)21(28)20(25)22(24)29)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h4-19,21,29H,20,22-24H2,1-3H3,(H,35,41);1-11,13,19,28H,12,14-15,23H2.
What are the key properties of 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?
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 has a molecular weight of 971.13 g/mol, XLogP of 6.75, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161252007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).