4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline

C17H27N3 — CID 95792036

IUPAC4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline
SMILESC[C@H]1CN2CCC[C@@H]2CN1Cc1ccc(N(C)C)cc1
InChIInChI=1S/C17H27N3/c1-14-11-19-10-4-5-17(19)13-20(14)12-15-6-8-16(9-7-15)18(2)3/h6-9,14,17H,4-5,10-13H2,1-3H3/t14-,17+/m0/s1
InChIKeyXWYITMWUDZKIDE-WMLDXEAASA-N
MW273.42 g/mol
LogP2.42
Rot. Bonds3

About 4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline

4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline (PubChem CID 95792036) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline
PubChem CID95792036
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline
SMILESC[C@H]1CN2CCC[C@@H]2CN1Cc1ccc(N(C)C)cc1
InChIInChI=1S/C17H27N3/c1-14-11-19-10-4-5-17(19)13-20(14)12-15-6-8-16(9-7-15)18(2)3/h6-9,14,17H,4-5,10-13H2,1-3H3/t14-,17+/m0/s1
InChIKeyXWYITMWUDZKIDE-WMLDXEAASA-N
XLogP2.42
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline with MolForge

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Related Compounds

(3S)-2-[(4-chlorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211166
(3R)-2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211255
2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930322
N-methyl-1-[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]methanamine
CID 79945683
trimethyl-[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]silane
CID 103438477
2-[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]acetic acid
CID 105346114
N-[[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]methyl]ethanamine
CID 79933916
N-[4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]acetamide
CID 95856939
3-[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]prop-2-yn-1-amine
CID 79930998
2-fluoro-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 106699359
2-[(6-chloro-2-pyridinyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79038404
(3S,8aS)-2-[(3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92604019

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline (CID 95792036) is 4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline is C[C@H]1CN2CCC[C@@H]2CN1Cc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline?
The InChIKey is XWYITMWUDZKIDE-WMLDXEAASA-N. The full InChI is InChI=1S/C17H27N3/c1-14-11-19-10-4-5-17(19)13-20(14)12-15-6-8-16(9-7-15)18(2)3/h6-9,14,17H,4-5,10-13H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of 4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline?
4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline has a molecular weight of 273.42 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 95792036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).