N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide

C36H32N4O4 — CID 70368497

IUPACN-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide
SMILESO=C(NCCN1CN(C(c2ccccc2)c2ccccc2)n2ccc(=O)c(OCc3ccccc3)c2C1=O)c1ccccc1
InChIInChI=1S/C36H32N4O4/c41-31-21-23-39-33(34(31)44-25-27-13-5-1-6-14-27)36(43)38(24-22-37-35(42)30-19-11-4-12-20-30)26-40(39)32(28-15-7-2-8-16-28)29-17-9-3-10-18-29/h1-21,23,32H,22,24-26H2,(H,37,42)
InChIKeyGDJWYNMNMPAZKI-UHFFFAOYSA-N
MW584.68 g/mol
LogP5.00
Rot. Bonds10

About N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide

N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide (PubChem CID 70368497) has the molecular formula C36H32N4O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide
PubChem CID70368497
Molecular FormulaC36H32N4O4
Molecular Weight584.68 g/mol
Exact Mass584.24
IUPAC NameN-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide
SMILESO=C(NCCN1CN(C(c2ccccc2)c2ccccc2)n2ccc(=O)c(OCc3ccccc3)c2C1=O)c1ccccc1
InChIInChI=1S/C36H32N4O4/c41-31-21-23-39-33(34(31)44-25-27-13-5-1-6-14-27)36(43)38(24-22-37-35(42)30-19-11-4-12-20-30)26-40(39)32(28-15-7-2-8-16-28)29-17-9-3-10-18-29/h1-21,23,32H,22,24-26H2,(H,37,42)
InChIKeyGDJWYNMNMPAZKI-UHFFFAOYSA-N
XLogP5.00
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.68
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide?
The IUPAC name of N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide (CID 70368497) is N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide.
What is the SMILES notation for N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide?
The canonical SMILES for N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide is O=C(NCCN1CN(C(c2ccccc2)c2ccccc2)n2ccc(=O)c(OCc3ccccc3)c2C1=O)c1ccccc1.
What is the InChIKey of N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide?
The InChIKey is GDJWYNMNMPAZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O4/c41-31-21-23-39-33(34(31)44-25-27-13-5-1-6-14-27)36(43)38(24-22-37-35(42)30-19-11-4-12-20-30)26-40(39)32(28-15-7-2-8-16-28)29-17-9-3-10-18-29/h1-21,23,32H,22,24-26H2,(H,37,42).
What are the key properties of N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide?
N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide has a molecular weight of 584.68 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide is sourced from PubChem (CID 70368497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).