2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

C22H28N4O4 — CID 6599064

IUPAC2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C22H28N4O4/c1-24(15-26-21(28)18-4-2-3-5-19(18)22(26)29)14-20(27)23-16-6-8-17(9-7-16)25-10-12-30-13-11-25/h2-3,6-9,18-19H,4-5,10-15H2,1H3,(H,23,27)/t18-,19-/m0/s1
InChIKeyIGBRKNDXWWXDKK-OALUTQOASA-N
MW412.49 g/mol
LogP1.30
Rot. Bonds6

About 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 6599064) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID6599064
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C22H28N4O4/c1-24(15-26-21(28)18-4-2-3-5-19(18)22(26)29)14-20(27)23-16-6-8-17(9-7-16)25-10-12-30-13-11-25/h2-3,6-9,18-19H,4-5,10-15H2,1H3,(H,23,27)/t18-,19-/m0/s1
InChIKeyIGBRKNDXWWXDKK-OALUTQOASA-N
XLogP1.30
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide
CID 27850751
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
2-[(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 22110197
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetamide
CID 8592798
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 8592818
2-[methyl-[2-(4-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354340
2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464363
2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464279
2-[methyl-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55504037
2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 24681289
2-[[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592894
2-[[(1S)-1-cyclopropylethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 94825706

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 6599064) is 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is IGBRKNDXWWXDKK-OALUTQOASA-N. The full InChI is InChI=1S/C22H28N4O4/c1-24(15-26-21(28)18-4-2-3-5-19(18)22(26)29)14-20(27)23-16-6-8-17(9-7-16)25-10-12-30-13-11-25/h2-3,6-9,18-19H,4-5,10-15H2,1H3,(H,23,27)/t18-,19-/m0/s1.
What are the key properties of 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 412.49 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 6599064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).