2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione

C27H25N5O2 — CID 171398183

IUPAC2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CN(Cc3cccc4cccnc34)CCN2C(=O)CN1Cc1cnc2ccccc2c1
InChIInChI=1S/C27H25N5O2/c33-25-18-31(15-19-13-21-5-1-2-9-23(21)29-14-19)27(34)24-17-30(11-12-32(24)25)16-22-7-3-6-20-8-4-10-28-26(20)22/h1-10,13-14,24H,11-12,15-18H2
InChIKeyICZSORGXYFQUKV-UHFFFAOYSA-N
MW451.53 g/mol
LogP2.84
Rot. Bonds4

About 2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione

2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione (PubChem CID 171398183) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
PubChem CID171398183
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CN(Cc3cccc4cccnc34)CCN2C(=O)CN1Cc1cnc2ccccc2c1
InChIInChI=1S/C27H25N5O2/c33-25-18-31(15-19-13-21-5-1-2-9-23(21)29-14-19)27(34)24-17-30(11-12-32(24)25)16-22-7-3-6-20-8-4-10-28-26(20)22/h1-10,13-14,24H,11-12,15-18H2
InChIKeyICZSORGXYFQUKV-UHFFFAOYSA-N
XLogP2.84
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(naphthalen-2-ylmethyl)-8-(quinolin-3-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 171398287
2-[(4-phenylphenyl)methyl]-8-(quinolin-7-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 171398478
2-(1-benzofuran-2-ylmethyl)-8-(quinolin-6-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 171398339
2-(naphthalen-1-ylmethyl)-8-(naphthalen-2-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 171398177
8-[(4-phenylphenyl)methyl]-2-(pyridin-3-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 162525205
(7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859833
2-[(1-methylindol-3-yl)methyl]-8-(quinolin-2-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 171398449
2-(furan-2-ylmethyl)-8-(quinolin-2-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 171398196
(7S,9aR)-7-propyl-2-(quinolin-6-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860265
1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671135
[5-oxo-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673804
8-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]quinoline
CID 30385370

Frequently Asked Questions

What is the IUPAC name of 2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione (CID 171398183) is 2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione is O=C1C2CN(Cc3cccc4cccnc34)CCN2C(=O)CN1Cc1cnc2ccccc2c1.
What is the InChIKey of 2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione?
The InChIKey is ICZSORGXYFQUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c33-25-18-31(15-19-13-21-5-1-2-9-23(21)29-14-19)27(34)24-17-30(11-12-32(24)25)16-22-7-3-6-20-8-4-10-28-26(20)22/h1-10,13-14,24H,11-12,15-18H2.
What are the key properties of 2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione?
2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione has a molecular weight of 451.53 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 171398183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).