2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[1-(2-prop-2-ynylpent-4-ynoyl)-2,5-dihydropyrrol-2-yl]methyl]acetamide

C23H25N3O4 — CID 167874136

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[1-(2-prop-2-ynylpent-4-ynoyl)-2,5-dihydropyrrol-2-yl]methyl]acetamide
SMILESC#CCC(CC#C)C(=O)N1CC=CC1CNC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C23H25N3O4/c1-3-8-16(9-4-2)21(28)25-13-7-10-17(25)14-24-20(27)15-26-22(29)18-11-5-6-12-19(18)23(26)30/h1-2,5-7,10,16-19H,8-9,11-15H2,(H,24,27)/t17?,18-,19+
InChIKeyYEULDYZXHGZDBG-YQQQUEKLSA-N
MW407.47 g/mol
LogP0.48
Rot. Bonds7

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[1-(2-prop-2-ynylpent-4-ynoyl)-2,5-dihydropyrrol-2-yl]methyl]acetamide

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[1-(2-prop-2-ynylpent-4-ynoyl)-2,5-dihydropyrrol-2-yl]methyl]acetamide (PubChem CID 167874136) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[1-(2-prop-2-ynylpent-4-ynoyl)-2,5-dihydropyrrol-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[1-(2-prop-2-ynylpent-4-ynoyl)-2,5-dihydropyrrol-2-yl]methyl]acetamide
PubChem CID167874136
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[1-(2-prop-2-ynylpent-4-ynoyl)-2,5-dihydropyrrol-2-yl]methyl]acetamide
SMILESC#CCC(CC#C)C(=O)N1CC=CC1CNC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C23H25N3O4/c1-3-8-16(9-4-2)21(28)25-13-7-10-17(25)14-24-20(27)15-26-22(29)18-11-5-6-12-19(18)23(26)30/h1-2,5-7,10,16-19H,8-9,11-15H2,(H,24,27)/t17?,18-,19+
InChIKeyYEULDYZXHGZDBG-YQQQUEKLSA-N
XLogP0.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-prop-2-ynylacetamide
CID 8581257
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-pentan-3-ylacetamide
CID 2125233
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 98304120
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 3969432
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7952220
2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7952680
2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7952683
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 46813310
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide
CID 24615515
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7952014
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-cyclopropylethyl]acetamide
CID 124734528
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[1-(2-prop-2-ynylpent-4-ynoyl)-2,5-dihydropyrrol-2-yl]methyl]acetamide?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[1-(2-prop-2-ynylpent-4-ynoyl)-2,5-dihydropyrrol-2-yl]methyl]acetamide (CID 167874136) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[1-(2-prop-2-ynylpent-4-ynoyl)-2,5-dihydropyrrol-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[1-(2-prop-2-ynylpent-4-ynoyl)-2,5-dihydropyrrol-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[1-(2-prop-2-ynylpent-4-ynoyl)-2,5-dihydropyrrol-2-yl]methyl]acetamide is C#CCC(CC#C)C(=O)N1CC=CC1CNC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[1-(2-prop-2-ynylpent-4-ynoyl)-2,5-dihydropyrrol-2-yl]methyl]acetamide?
The InChIKey is YEULDYZXHGZDBG-YQQQUEKLSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-8-16(9-4-2)21(28)25-13-7-10-17(25)14-24-20(27)15-26-22(29)18-11-5-6-12-19(18)23(26)30/h1-2,5-7,10,16-19H,8-9,11-15H2,(H,24,27)/t17?,18-,19+.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[1-(2-prop-2-ynylpent-4-ynoyl)-2,5-dihydropyrrol-2-yl]methyl]acetamide?
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[1-(2-prop-2-ynylpent-4-ynoyl)-2,5-dihydropyrrol-2-yl]methyl]acetamide has a molecular weight of 407.47 g/mol, XLogP of 0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[1-(2-prop-2-ynylpent-4-ynoyl)-2,5-dihydropyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 167874136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).