(3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C22H30N2O4 — CID 124730747

IUPAC(3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCc1ccc([C@@H]2CCCCCN2C(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)o1
InChIInChI=1S/C22H30N2O4/c1-2-15-11-12-19(28-15)18-10-4-3-7-13-23(18)20(25)14-24-21(26)16-8-5-6-9-17(16)22(24)27/h11-12,16-18H,2-10,13-14H2,1H3/t16-,17-,18+/m1/s1
InChIKeyHWBQRTNLYNAJBO-KURKYZTESA-N
MW386.49 g/mol
LogP3.46
Rot. Bonds4

About (3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 124730747) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID124730747
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCc1ccc([C@@H]2CCCCCN2C(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)o1
InChIInChI=1S/C22H30N2O4/c1-2-15-11-12-19(28-15)18-10-4-3-7-13-23(18)20(25)14-24-21(26)16-8-5-6-9-17(16)22(24)27/h11-12,16-18H,2-10,13-14H2,1H3/t16-,17-,18+/m1/s1
InChIKeyHWBQRTNLYNAJBO-KURKYZTESA-N
XLogP3.46
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 24979971
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CID 23731319
N-[2-[2-(furan-2-yl)azepan-1-yl]-2-oxoethyl]-4-methylpentanamide
CID 72008450
2-(1,3-dioxoisoindol-2-yl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 24248184
N-[2-[2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 72005358
N-[2-[2-(5-ethylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylpentanamide
CID 72010499
(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one
CID 97362531
(5S,10S)-10-ethyl-9-(furan-2-ylmethyl)-1-methyl-1,9-diazaspiro[4.5]decan-2-one
CID 97375547
(5S,10R)-10-ethyl-9-(furan-2-ylmethyl)-1-methyl-1,9-diazaspiro[4.5]decan-2-one
CID 97392436
1-[(4aR,7aR)-1-[(5-methylfuran-2-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
CID 97508747
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[furan-2-yl(phenyl)methyl]piperidine-4-carboxamide
CID 132454007
ethyl (2R,3S,5S)-1-acetyl-2-(furan-2-yl)-10-(2-methoxyethyl)-11-oxo-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 134786552

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 124730747) is (3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCc1ccc([C@@H]2CCCCCN2C(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)o1.
What is the InChIKey of (3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is HWBQRTNLYNAJBO-KURKYZTESA-N. The full InChI is InChI=1S/C22H30N2O4/c1-2-15-11-12-19(28-15)18-10-4-3-7-13-23(18)20(25)14-24-21(26)16-8-5-6-9-17(16)22(24)27/h11-12,16-18H,2-10,13-14H2,1H3/t16-,17-,18+/m1/s1.
What are the key properties of (3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 386.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 124730747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).