2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide

C22H29N3O4 — CID 100898116

IUPAC2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NC[C@H](c1ccccc1)N1CCOCC1
InChIInChI=1S/C22H29N3O4/c26-20(15-25-21(27)17-8-4-5-9-18(17)22(25)28)23-14-19(16-6-2-1-3-7-16)24-10-12-29-13-11-24/h1-3,6-7,17-19H,4-5,8-15H2,(H,23,26)/t17-,18-,19-/m1/s1
InChIKeyUPBLFJFXAKBADE-GUDVDZBRSA-N
MW399.49 g/mol
LogP1.35
Rot. Bonds6

About 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide

2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide (PubChem CID 100898116) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide
PubChem CID100898116
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NC[C@H](c1ccccc1)N1CCOCC1
InChIInChI=1S/C22H29N3O4/c26-20(15-25-21(27)17-8-4-5-9-18(17)22(25)28)23-14-19(16-6-2-1-3-7-16)24-10-12-29-13-11-24/h1-3,6-7,17-19H,4-5,8-15H2,(H,23,26)/t17-,18-,19-/m1/s1
InChIKeyUPBLFJFXAKBADE-GUDVDZBRSA-N
XLogP1.35
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide with MolForge

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Related Compounds

N-(2-morpholin-4-yl-2-phenylethyl)cyclopentanecarboxamide
CID 42948396
N-[2-(azepan-1-yl)-2-phenylethyl]-2-morpholin-4-ylacetamide
CID 118792707
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide
CID 7935615
N-(2-morpholin-4-yl-2-phenylethyl)cyclobutanecarboxamide
CID 42948395
3-(2-amino-2-oxoethyl)sulfanyl-N-(2-morpholin-4-yl-2-phenylethyl)propanamide
CID 43057620
N-[4-[(2-morpholin-4-yl-2-phenylethyl)amino]-4-oxobutyl]cyclopropanecarboxamide
CID 46482976
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 51175141
3-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]propanamide
CID 22694279
2-amino-N-(2-morpholin-4-yl-2-phenylethyl)-2-(oxan-4-yl)acetamide
CID 120798354
2-cyclohexyl-N-[(2S)-2-morpholin-4-yl-2-pyridin-4-ylethyl]acetamide
CID 99927953
2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide
CID 99932037
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 55609860

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide?
The IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide (CID 100898116) is 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide.
What is the SMILES notation for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide?
The canonical SMILES for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide is O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NC[C@H](c1ccccc1)N1CCOCC1.
What is the InChIKey of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide?
The InChIKey is UPBLFJFXAKBADE-GUDVDZBRSA-N. The full InChI is InChI=1S/C22H29N3O4/c26-20(15-25-21(27)17-8-4-5-9-18(17)22(25)28)23-14-19(16-6-2-1-3-7-16)24-10-12-29-13-11-24/h1-3,6-7,17-19H,4-5,8-15H2,(H,23,26)/t17-,18-,19-/m1/s1.
What are the key properties of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide?
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide has a molecular weight of 399.49 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide is sourced from PubChem (CID 100898116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).