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

C23H28N4O5 — CID 27850751

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C23H28N4O5/c1-25(21(29)15-27-22(30)18-4-2-3-5-19(18)23(27)31)14-20(28)24-16-6-8-17(9-7-16)26-10-12-32-13-11-26/h2-3,6-9,18-19H,4-5,10-15H2,1H3,(H,24,28)/t18-,19-/m0/s1
InChIKeyPTXOSRQJZMUILZ-OALUTQOASA-N
MW440.50 g/mol
LogP0.87
Rot. Bonds6

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

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide (PubChem CID 27850751) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide
PubChem CID27850751
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C23H28N4O5/c1-25(21(29)15-27-22(30)18-4-2-3-5-19(18)23(27)31)14-20(28)24-16-6-8-17(9-7-16)26-10-12-32-13-11-26/h2-3,6-9,18-19H,4-5,10-15H2,1H3,(H,24,28)/t18-,19-/m0/s1
InChIKeyPTXOSRQJZMUILZ-OALUTQOASA-N
XLogP0.87
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 50.87
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]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 6599064
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 9303861
2-(5-bromo-2-oxo-1-pyridinyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide
CID 55403134
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
3-acetamido-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 9409522
N,4-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 7551211
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide
CID 4787114
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetamide
CID 8592798
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide
CID 8023993
4-cyclohexyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]butanamide
CID 9409582
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 55328599
N-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 71944686

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide?
The IUPAC name of 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) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide is CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)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]-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide?
The InChIKey is PTXOSRQJZMUILZ-OALUTQOASA-N. The full InChI is InChI=1S/C23H28N4O5/c1-25(21(29)15-27-22(30)18-4-2-3-5-19(18)23(27)31)14-20(28)24-16-6-8-17(9-7-16)26-10-12-32-13-11-26/h2-3,6-9,18-19H,4-5,10-15H2,1H3,(H,24,28)/t18-,19-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide has a molecular weight of 440.50 g/mol, XLogP of 0.87, 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]-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide is sourced from PubChem (CID 27850751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).