3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol

C18H25N3O — CID 95137387

IUPAC3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol
SMILESCN1CCN2CCN(Cc3ccc(C#CCO)cc3)C[C@@H]2C1
InChIInChI=1S/C18H25N3O/c1-19-8-10-21-11-9-20(15-18(21)14-19)13-17-6-4-16(5-7-17)3-2-12-22/h4-7,18,22H,8-15H2,1H3/t18-/m0/s1
InChIKeyRITVIPKADGXOHY-SFHVURJKSA-N
MW299.42 g/mol
LogP0.46
Rot. Bonds2

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

3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 95137387) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol
PubChem CID95137387
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol
SMILESCN1CCN2CCN(Cc3ccc(C#CCO)cc3)C[C@@H]2C1
InChIInChI=1S/C18H25N3O/c1-19-8-10-21-11-9-20(15-18(21)14-19)13-17-6-4-16(5-7-17)3-2-12-22/h4-7,18,22H,8-15H2,1H3/t18-/m0/s1
InChIKeyRITVIPKADGXOHY-SFHVURJKSA-N
XLogP0.46
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969834
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperidin-3-ol
CID 54970174
(3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol
CID 70761370
3-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 102964608
3-[4-[[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol
CID 77085058
3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol
CID 99931690
(9aR)-2-[(2-ethylphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 99951289
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylimidazolidin-2-one
CID 55078839
(9aR)-2-[(5-ethylfuran-2-yl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 99930669
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidin-3-ol
CID 62942831
4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 79184277

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol (CID 95137387) is 3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol is CN1CCN2CCN(Cc3ccc(C#CCO)cc3)C[C@@H]2C1.
What is the InChIKey of 3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is RITVIPKADGXOHY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25N3O/c1-19-8-10-21-11-9-20(15-18(21)14-19)13-17-6-4-16(5-7-17)3-2-12-22/h4-7,18,22H,8-15H2,1H3/t18-/m0/s1.
What are the key properties of 3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol?
3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 299.42 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 95137387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).