(7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C19H22N4O3 — CID 56859833

IUPAC(7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H]2CN(Cc3cccc4cccnc34)CCN2C1=O
InChIInChI=1S/C19H22N4O3/c1-12(24)16-19(26)23-9-8-22(11-15(23)18(25)21-16)10-14-5-2-4-13-6-3-7-20-17(13)14/h2-7,12,15-16,24H,8-11H2,1H3,(H,21,25)/t12-,15-,16+/m1/s1
InChIKeyKQYVBGGMQJHBMK-WQVCFCJDSA-N
MW354.41 g/mol
LogP0.13
Rot. Bonds3

About (7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56859833) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56859833
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H]2CN(Cc3cccc4cccnc34)CCN2C1=O
InChIInChI=1S/C19H22N4O3/c1-12(24)16-19(26)23-9-8-22(11-15(23)18(25)21-16)10-14-5-2-4-13-6-3-7-20-17(13)14/h2-7,12,15-16,24H,8-11H2,1H3,(H,21,25)/t12-,15-,16+/m1/s1
InChIKeyKQYVBGGMQJHBMK-WQVCFCJDSA-N
XLogP0.13
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56918380
(7S,9aR)-7-propan-2-yl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854000
(7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856608
(7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856756
1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63031197
1-[1-(quinolin-8-ylmethyl)piperidin-3-yl]ethanone
CID 63845455
1-(quinolin-8-ylmethyl)piperidine-3-carboxylic acid
CID 43440675
N-methyl-1-[1-(quinolin-8-ylmethyl)piperidin-3-yl]ethanamine
CID 63854973
2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 171398183
8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)quinoline
CID 78945122
8-(piperazin-1-ylmethyl)quinoline;dihydrochloride
CID 82025621
8-[(5-methyl-1,4-diazepan-1-yl)methyl]quinoline
CID 81423173

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (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) is (7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is C[C@@H](O)[C@@H]1NC(=O)[C@H]2CN(Cc3cccc4cccnc34)CCN2C1=O.
What is the InChIKey of (7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is KQYVBGGMQJHBMK-WQVCFCJDSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-12(24)16-19(26)23-9-8-22(11-15(23)18(25)21-16)10-14-5-2-4-13-6-3-7-20-17(13)14/h2-7,12,15-16,24H,8-11H2,1H3,(H,21,25)/t12-,15-,16+/m1/s1.
What are the key properties of (7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 354.41 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56859833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).