(7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C22H21N5O3 — CID 172884914

IUPAC(7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCN(C(=O)c3cccnc3)C[C@@H]12
InChIInChI=1S/C22H21N5O3/c28-20-19-13-26(21(29)14-4-3-7-23-11-14)8-9-27(19)22(30)18(25-20)10-15-12-24-17-6-2-1-5-16(15)17/h1-7,11-12,18-19,24H,8-10,13H2,(H,25,28)/t18-,19+/m1/s1
InChIKeyHONSHCRPURSAIZ-MOPGFXCFSA-N
MW403.44 g/mol
LogP0.96
Rot. Bonds3

About (7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 172884914) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is (7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID172884914
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name(7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCN(C(=O)c3cccnc3)C[C@@H]12
InChIInChI=1S/C22H21N5O3/c28-20-19-13-26(21(29)14-4-3-7-23-11-14)8-9-27(19)22(30)18(25-20)10-15-12-24-17-6-2-1-5-16(15)17/h1-7,11-12,18-19,24H,8-10,13H2,(H,25,28)/t18-,19+/m1/s1
InChIKeyHONSHCRPURSAIZ-MOPGFXCFSA-N
XLogP0.96
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(7S,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 11885862
(4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56859830
(3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131947943
(7S,9aR)-7-(1H-indol-3-ylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855609
N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56858510
(7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 11887341
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-(1H-pyrrole-3-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131915405
2-hydroxy-N-[3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-phenylacetamide
CID 3854322
N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide
CID 56857647
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
(7R,9aR)-7-(hydroxymethyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857921
(8aS)-2-phenyl-7-(pyridine-3-carbonyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 7673948

Frequently Asked Questions

What is the IUPAC name of (7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 172884914) is (7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCN(C(=O)c3cccnc3)C[C@@H]12.
What is the InChIKey of (7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is HONSHCRPURSAIZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-20-19-13-26(21(29)14-4-3-7-23-11-14)8-9-27(19)22(30)18(25-20)10-15-12-24-17-6-2-1-5-16(15)17/h1-7,11-12,18-19,24H,8-10,13H2,(H,25,28)/t18-,19+/m1/s1.
What are the key properties of (7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 403.44 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 172884914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).