[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone

C21H27N5O — CID 95132460

IUPAC[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone
SMILESCN1CCN2CCN(C(=O)c3ccc(NCc4ccncc4)cc3)C[C@@H]2C1
InChIInChI=1S/C21H27N5O/c1-24-10-11-25-12-13-26(16-20(25)15-24)21(27)18-2-4-19(5-3-18)23-14-17-6-8-22-9-7-17/h2-9,20,23H,10-16H2,1H3/t20-/m0/s1
InChIKeyHZBQWECOOAUZII-FQEVSTJZSA-N
MW365.48 g/mol
LogP1.77
Rot. Bonds4

About [(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone

[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone (PubChem CID 95132460) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is [(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone
PubChem CID95132460
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone
SMILESCN1CCN2CCN(C(=O)c3ccc(NCc4ccncc4)cc3)C[C@@H]2C1
InChIInChI=1S/C21H27N5O/c1-24-10-11-25-12-13-26(16-20(25)15-24)21(27)18-2-4-19(5-3-18)23-14-17-6-8-22-9-7-17/h2-9,20,23H,10-16H2,1H3/t20-/m0/s1
InChIKeyHZBQWECOOAUZII-FQEVSTJZSA-N
XLogP1.77
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone with MolForge

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Related Compounds

[4-[1-[4-(naphthalen-2-ylmethylamino)benzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 59625930
1-[1-[4-(pyridin-4-ylmethylamino)benzoyl]piperidin-4-yl]pyrrolidin-2-one
CID 56880689
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(propylamino)phenyl]methanone
CID 79933698
(4-methylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755354
(4-cyclopropylpiperazin-1-yl)-[4-(propylamino)phenyl]methanone
CID 62178193
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033835
2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one
CID 95463722
(9aS)-N-(3-ethylphenyl)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 98743883
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 80553795
4-cyclohexyl-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113104600
N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 58989819
1-[4-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]piperazin-1-yl]ethanone
CID 84582681

Frequently Asked Questions

What is the IUPAC name of [(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone?
The IUPAC name of [(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone (CID 95132460) is [(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone.
What is the SMILES notation for [(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone?
The canonical SMILES for [(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone is CN1CCN2CCN(C(=O)c3ccc(NCc4ccncc4)cc3)C[C@@H]2C1.
What is the InChIKey of [(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone?
The InChIKey is HZBQWECOOAUZII-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27N5O/c1-24-10-11-25-12-13-26(16-20(25)15-24)21(27)18-2-4-19(5-3-18)23-14-17-6-8-22-9-7-17/h2-9,20,23H,10-16H2,1H3/t20-/m0/s1.
What are the key properties of [(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone?
[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone has a molecular weight of 365.48 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 95132460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).