(4aS,7aS)-6-benzyl-4-methyl-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyrazine

C14H21N3 — CID 124675823

IUPAC(4aS,7aS)-6-benzyl-4-methyl-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyrazine
SMILESCN1CCN[C@H]2CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C14H21N3/c1-16-8-7-15-13-10-17(11-14(13)16)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3/t13-,14-/m0/s1
InChIKeyFLDYGUQYUAEDOJ-KBPBESRZSA-N
MW231.34 g/mol
LogP0.77
Rot. Bonds2

About (4aS,7aS)-6-benzyl-4-methyl-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyrazine

(4aS,7aS)-6-benzyl-4-methyl-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyrazine (PubChem CID 124675823) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (4aS,7aS)-6-benzyl-4-methyl-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyrazine.

Molecular Properties

Compound Name(4aS,7aS)-6-benzyl-4-methyl-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyrazine
PubChem CID124675823
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name(4aS,7aS)-6-benzyl-4-methyl-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyrazine
SMILESCN1CCN[C@H]2CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C14H21N3/c1-16-8-7-15-13-10-17(11-14(13)16)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3/t13-,14-/m0/s1
InChIKeyFLDYGUQYUAEDOJ-KBPBESRZSA-N
XLogP0.77
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
1-benzyl-3-methylpiperazine;ethane
CID 166543639
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
(3S)-1-benzyl-3-phenylpiperazine
CID 51910764
(4aS,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine
CID 124833174
(1S)-1-[(2S)-4-benzylpiperazin-2-yl]ethanol
CID 92978714
2-(4-benzylpiperazin-2-yl)propan-2-ol
CID 15087796
4-benzyl-2-fluoro-1-methylpiperazine
CID 57015746
1-benzyl-3-butylpiperazine
CID 19353079
2-(5-benzyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-3-yl)ethanamine
CID 83920112

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-benzyl-4-methyl-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyrazine?
The IUPAC name of (4aS,7aS)-6-benzyl-4-methyl-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyrazine (CID 124675823) is (4aS,7aS)-6-benzyl-4-methyl-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyrazine.
What is the SMILES notation for (4aS,7aS)-6-benzyl-4-methyl-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyrazine?
The canonical SMILES for (4aS,7aS)-6-benzyl-4-methyl-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyrazine is CN1CCN[C@H]2CN(Cc3ccccc3)C[C@@H]21.
What is the InChIKey of (4aS,7aS)-6-benzyl-4-methyl-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyrazine?
The InChIKey is FLDYGUQYUAEDOJ-KBPBESRZSA-N. The full InChI is InChI=1S/C14H21N3/c1-16-8-7-15-13-10-17(11-14(13)16)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of (4aS,7aS)-6-benzyl-4-methyl-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyrazine?
(4aS,7aS)-6-benzyl-4-methyl-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyrazine has a molecular weight of 231.34 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-benzyl-4-methyl-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyrazine is sourced from PubChem (CID 124675823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).