2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide

C18H24N4O3 — CID 97311356

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide
SMILESCN(C)c1cc(CNC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccn1
InChIInChI=1S/C18H24N4O3/c1-21(2)15-9-12(7-8-19-15)10-20-16(23)11-22-17(24)13-5-3-4-6-14(13)18(22)25/h7-9,13-14H,3-6,10-11H2,1-2H3,(H,20,23)/t13-,14-/m0/s1
InChIKeyCFGDJSMZFLBJHG-KBPBESRZSA-N
MW344.42 g/mol
LogP0.94
Rot. Bonds5

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide (PubChem CID 97311356) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide
PubChem CID97311356
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide
SMILESCN(C)c1cc(CNC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccn1
InChIInChI=1S/C18H24N4O3/c1-21(2)15-9-12(7-8-19-15)10-20-16(23)11-22-17(24)13-5-3-4-6-14(13)18(22)25/h7-9,13-14H,3-6,10-11H2,1-2H3,(H,20,23)/t13-,14-/m0/s1
InChIKeyCFGDJSMZFLBJHG-KBPBESRZSA-N
XLogP0.94
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide with MolForge

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Related Compounds

2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
CID 39577030
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
CID 51656467
N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 134035362
N-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 86941957
(2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94096719
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 51232557
N-[[4-(dimethylamino)phenyl]methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51207782
(3R)-3-acetamido-N-[[2-(dimethylamino)-4-pyridinyl]methyl]piperidine-1-carboxamide
CID 97098486
2-(4-bromophenyl)sulfanyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide
CID 46414907
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(oxan-2-yl)ethyl]urea
CID 75518588
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426710
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]propanamide
CID 122279117

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide (CID 97311356) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide is CN(C)c1cc(CNC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccn1.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide?
The InChIKey is CFGDJSMZFLBJHG-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-21(2)15-9-12(7-8-19-15)10-20-16(23)11-22-17(24)13-5-3-4-6-14(13)18(22)25/h7-9,13-14H,3-6,10-11H2,1-2H3,(H,20,23)/t13-,14-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide has a molecular weight of 344.42 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide is sourced from PubChem (CID 97311356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).