2-[3-(3-aminocyclohexyl)propanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C16H27N3O2 — CID 82858605

IUPAC2-[3-(3-aminocyclohexyl)propanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESNC1CCCC(CCC(=O)N2CCN3C(=O)CCC3C2)C1
InChIInChI=1S/C16H27N3O2/c17-13-3-1-2-12(10-13)4-6-15(20)18-8-9-19-14(11-18)5-7-16(19)21/h12-14H,1-11,17H2
InChIKeyKDQJTVODMFPLNQ-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.12
Rot. Bonds3

About 2-[3-(3-aminocyclohexyl)propanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-[3-(3-aminocyclohexyl)propanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82858605) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[3-(3-aminocyclohexyl)propanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[3-(3-aminocyclohexyl)propanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82858605
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-[3-(3-aminocyclohexyl)propanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESNC1CCCC(CCC(=O)N2CCN3C(=O)CCC3C2)C1
InChIInChI=1S/C16H27N3O2/c17-13-3-1-2-12(10-13)4-6-15(20)18-8-9-19-14(11-18)5-7-16(19)21/h12-14H,1-11,17H2
InChIKeyKDQJTVODMFPLNQ-UHFFFAOYSA-N
XLogP1.12
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminocyclohexyl)propanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[3-(3-aminocyclohexyl)propanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82858605) is 2-[3-(3-aminocyclohexyl)propanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[3-(3-aminocyclohexyl)propanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[3-(3-aminocyclohexyl)propanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is NC1CCCC(CCC(=O)N2CCN3C(=O)CCC3C2)C1.
What is the InChIKey of 2-[3-(3-aminocyclohexyl)propanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is KDQJTVODMFPLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c17-13-3-1-2-12(10-13)4-6-15(20)18-8-9-19-14(11-18)5-7-16(19)21/h12-14H,1-11,17H2.
What are the key properties of 2-[3-(3-aminocyclohexyl)propanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-[3-(3-aminocyclohexyl)propanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 293.41 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminocyclohexyl)propanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82858605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).