1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone

C16H27N3O — CID 131940559

IUPAC1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)N2C[C@H]3CC=CC[C@H]3C2)CC1
InChIInChI=1S/C16H27N3O/c1-2-17-7-9-18(10-8-17)13-16(20)19-11-14-5-3-4-6-15(14)12-19/h3-4,14-15H,2,5-13H2,1H3/t14-,15+
InChIKeyYNTFCWJIXBHXAH-GASCZTMLSA-N
MW277.41 g/mol
LogP1.05
Rot. Bonds3

About 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone

1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 131940559) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
PubChem CID131940559
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)N2C[C@H]3CC=CC[C@H]3C2)CC1
InChIInChI=1S/C16H27N3O/c1-2-17-7-9-18(10-8-17)13-16(20)19-11-14-5-3-4-6-15(14)12-19/h3-4,14-15H,2,5-13H2,1H3/t14-,15+
InChIKeyYNTFCWJIXBHXAH-GASCZTMLSA-N
XLogP1.05
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone (CID 131940559) is 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone is CCN1CCN(CC(=O)N2C[C@H]3CC=CC[C@H]3C2)CC1.
What is the InChIKey of 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The InChIKey is YNTFCWJIXBHXAH-GASCZTMLSA-N. The full InChI is InChI=1S/C16H27N3O/c1-2-17-7-9-18(10-8-17)13-16(20)19-11-14-5-3-4-6-15(14)12-19/h3-4,14-15H,2,5-13H2,1H3/t14-,15+.
What are the key properties of 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 277.41 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 131940559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).