N-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine

C17H29N3S — CID 80719688

IUPACN-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1cc(CN2CC3CCCN3CC2C)c(C)s1
InChIInChI=1S/C17H29N3S/c1-4-18-9-17-8-15(14(3)21-17)11-20-12-16-6-5-7-19(16)10-13(20)2/h8,13,16,18H,4-7,9-12H2,1-3H3
InChIKeyPTQQAZLGTOCNME-UHFFFAOYSA-N
MW307.51 g/mol
LogP2.83
Rot. Bonds5

About N-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine

N-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine (PubChem CID 80719688) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is N-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine
PubChem CID80719688
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC NameN-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1cc(CN2CC3CCCN3CC2C)c(C)s1
InChIInChI=1S/C17H29N3S/c1-4-18-9-17-8-15(14(3)21-17)11-20-12-16-6-5-7-19(16)10-13(20)2/h8,13,16,18H,4-7,9-12H2,1-3H3
InChIKeyPTQQAZLGTOCNME-UHFFFAOYSA-N
XLogP2.83
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine with MolForge

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Related Compounds

[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methanamine
CID 80729106
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-[[5-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 80727521
6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-benzodioxol-5-ol
CID 78997307
N-[[6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-2-pyridinyl]methyl]ethanamine
CID 106906876
(3R,8aR)-3-methyl-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792176
(3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792187
(3R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211287
N-methyl-1-[2-methyl-5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]furan-3-yl]methanamine
CID 79945685
N-[[5-methyl-4-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophen-2-yl]methyl]ethanamine
CID 80728050
2-methyl-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol
CID 112553685
2-methyl-N-[[5-methyl-4-[(2-methylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 80727676

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine (CID 80719688) is N-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine is CCNCc1cc(CN2CC3CCCN3CC2C)c(C)s1.
What is the InChIKey of N-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine?
The InChIKey is PTQQAZLGTOCNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-4-18-9-17-8-15(14(3)21-17)11-20-12-16-6-5-7-19(16)10-13(20)2/h8,13,16,18H,4-7,9-12H2,1-3H3.
What are the key properties of N-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine?
N-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine has a molecular weight of 307.51 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 80719688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).