N-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C37H37N9O5 — CID 166737164

IUPACN-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESO=C1CN2C(=O)CN(Cc3cc(-c4cccc(N5CCOCC5)n4)no3)N(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ncccc12
InChIInChI=1S/C37H37N9O5/c47-35-25-45-34(23-43(35)21-27-9-4-11-30-29(27)10-6-14-38-30)46(37(49)39-20-26-7-2-1-3-8-26)44(24-36(45)48)22-28-19-32(41-51-28)31-12-5-13-33(40-31)42-15-17-50-18-16-42/h1-14,19,34H,15-18,20-25H2,(H,39,49)
InChIKeyCRRXQPLUJQOKSL-UHFFFAOYSA-N
MW687.76 g/mol
LogP3.26
Rot. Bonds8

About N-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

N-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 166737164) has the molecular formula C37H37N9O5 and a molecular weight of 687.76 g/mol. Its IUPAC name is N-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID166737164
Molecular FormulaC37H37N9O5
Molecular Weight687.76 g/mol
Exact Mass687.29
IUPAC NameN-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESO=C1CN2C(=O)CN(Cc3cc(-c4cccc(N5CCOCC5)n4)no3)N(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ncccc12
InChIInChI=1S/C37H37N9O5/c47-35-25-45-34(23-43(35)21-27-9-4-11-30-29(27)10-6-14-38-30)46(37(49)39-20-26-7-2-1-3-8-26)44(24-36(45)48)22-28-19-32(41-51-28)31-12-5-13-33(40-31)42-15-17-50-18-16-42/h1-14,19,34H,15-18,20-25H2,(H,39,49)
InChIKeyCRRXQPLUJQOKSL-UHFFFAOYSA-N
XLogP3.26
TPSA140.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.76
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]quinoline-5-carboxamide
CID 153704221
N-benzyl-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-1-carboxamide
CID 156853491
[4-[[1-(Benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate
CID 156853503
(6S,9aS)-N-benzyl-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 156853530
[4-[[1-(Benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate
CID 156853536
(6S)-N-benzyl-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 156853589
[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] acetate
CID 156853593
N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 156853628
(6S,9aS)-N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 158401502
N-benzyl-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 162470050
[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate
CID 166732302
N-benzyl-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 166737165

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of N-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 166737164) is N-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for N-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for N-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is O=C1CN2C(=O)CN(Cc3cc(-c4cccc(N5CCOCC5)n4)no3)N(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ncccc12.
What is the InChIKey of N-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is CRRXQPLUJQOKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N9O5/c47-35-25-45-34(23-43(35)21-27-9-4-11-30-29(27)10-6-14-38-30)46(37(49)39-20-26-7-2-1-3-8-26)44(24-36(45)48)22-28-19-32(41-51-28)31-12-5-13-33(40-31)42-15-17-50-18-16-42/h1-14,19,34H,15-18,20-25H2,(H,39,49).
What are the key properties of N-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
N-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 687.76 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 166737164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).