(9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

C19H25N5O — CID 95128687

IUPAC(9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESCc1cc(CN2CCN3CCNC(=O)[C@@H]3C2)c(C)n1-c1cccnc1
InChIInChI=1S/C19H25N5O/c1-14-10-16(15(2)24(14)17-4-3-5-20-11-17)12-22-8-9-23-7-6-21-19(25)18(23)13-22/h3-5,10-11,18H,6-9,12-13H2,1-2H3,(H,21,25)/t18-/m0/s1
InChIKeyVRNIOACZUOFWEL-SFHVURJKSA-N
MW339.44 g/mol
LogP1.11
Rot. Bonds3

About (9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

(9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (PubChem CID 95128687) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is (9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name(9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
PubChem CID95128687
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name(9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESCc1cc(CN2CCN3CCNC(=O)[C@@H]3C2)c(C)n1-c1cccnc1
InChIInChI=1S/C19H25N5O/c1-14-10-16(15(2)24(14)17-4-3-5-20-11-17)12-22-8-9-23-7-6-21-19(25)18(23)13-22/h3-5,10-11,18H,6-9,12-13H2,1-2H3,(H,21,25)/t18-/m0/s1
InChIKeyVRNIOACZUOFWEL-SFHVURJKSA-N
XLogP1.11
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one with MolForge

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Related Compounds

2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50949222
(3S,7R,8aR)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 92600767
2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50959397
(9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 98743088
5-[(2R)-1-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide
CID 31042700
5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 123538560
2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50968893
(9aS)-2-[(1-ethenylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95149044
(9aS)-2-[[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95468866
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone
CID 95591997
(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone
CID 95584396
(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 97067813

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of (9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (CID 95128687) is (9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for (9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for (9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is Cc1cc(CN2CCN3CCNC(=O)[C@@H]3C2)c(C)n1-c1cccnc1.
What is the InChIKey of (9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The InChIKey is VRNIOACZUOFWEL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H25N5O/c1-14-10-16(15(2)24(14)17-4-3-5-20-11-17)12-22-8-9-23-7-6-21-19(25)18(23)13-22/h3-5,10-11,18H,6-9,12-13H2,1-2H3,(H,21,25)/t18-/m0/s1.
What are the key properties of (9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
(9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one has a molecular weight of 339.44 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 95128687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).