2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide

C23H32N2O5 — CID 51940488

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide
SMILESCOc1cc([C@H](C)NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1OCC(C)C
InChIInChI=1S/C23H32N2O5/c1-14(2)13-30-19-10-9-16(11-20(19)29-4)15(3)24-21(26)12-25-22(27)17-7-5-6-8-18(17)23(25)28/h9-11,14-15,17-18H,5-8,12-13H2,1-4H3,(H,24,26)/t15-,17-,18-/m0/s1
InChIKeyNGZPIZPCNJLJRB-SZMVWBNQSA-N
MW416.52 g/mol
LogP3.08
Rot. Bonds8

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide (PubChem CID 51940488) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide
PubChem CID51940488
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide
SMILESCOc1cc([C@H](C)NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1OCC(C)C
InChIInChI=1S/C23H32N2O5/c1-14(2)13-30-19-10-9-16(11-20(19)29-4)15(3)24-21(26)12-25-22(27)17-7-5-6-8-18(17)23(25)28/h9-11,14-15,17-18H,5-8,12-13H2,1-4H3,(H,24,26)/t15-,17-,18-/m0/s1
InChIKeyNGZPIZPCNJLJRB-SZMVWBNQSA-N
XLogP3.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.08
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-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 11928712
N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119732105
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide
CID 92854291
3-amino-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]propanamide
CID 119294135
N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 51088187
N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 42958521
N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide
CID 119294139
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55595904
1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide
CID 51940554
2-(4-aminophenyl)-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide
CID 119732092
3-amino-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide
CID 119732102
2-(4-fluorophenoxy)-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide
CID 55637736

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-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide (CID 51940488) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide is COc1cc([C@H](C)NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1OCC(C)C.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide?
The InChIKey is NGZPIZPCNJLJRB-SZMVWBNQSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-14(2)13-30-19-10-9-16(11-20(19)29-4)15(3)24-21(26)12-25-22(27)17-7-5-6-8-18(17)23(25)28/h9-11,14-15,17-18H,5-8,12-13H2,1-4H3,(H,24,26)/t15-,17-,18-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide has a molecular weight of 416.52 g/mol, XLogP of 3.08, 8 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-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 51940488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).