N-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide

C25H42N2O3 — CID 11235468

IUPACN-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
SMILESCCCCCCCC1=C[C@H](CCCCCCC)[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]1NC(C)=O
InChIInChI=1S/C25H42N2O3/c1-5-7-9-11-13-15-19-17-20(16-14-12-10-8-6-2)23(26-18(3)28)22-21(19)24(29)27(4)25(22)30/h17,19,21-23H,5-16H2,1-4H3,(H,26,28)/t19-,21-,22-,23+/m0/s1
InChIKeyOAIGGESLLAJOPO-XXTHSBEZSA-N
MW418.62 g/mol
LogP5.00
Rot. Bonds13

About N-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide

N-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide (PubChem CID 11235468) has the molecular formula C25H42N2O3 and a molecular weight of 418.62 g/mol. Its IUPAC name is N-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
PubChem CID11235468
Molecular FormulaC25H42N2O3
Molecular Weight418.62 g/mol
Exact Mass418.32
IUPAC NameN-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
SMILESCCCCCCCC1=C[C@H](CCCCCCC)[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]1NC(C)=O
InChIInChI=1S/C25H42N2O3/c1-5-7-9-11-13-15-19-17-20(16-14-12-10-8-6-2)23(26-18(3)28)22-21(19)24(29)27(4)25(22)30/h17,19,21-23H,5-16H2,1-4H3,(H,26,28)/t19-,21-,22-,23+/m0/s1
InChIKeyOAIGGESLLAJOPO-XXTHSBEZSA-N
XLogP5.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The IUPAC name of N-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide (CID 11235468) is N-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide.
What is the SMILES notation for N-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The canonical SMILES for N-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide is CCCCCCCC1=C[C@H](CCCCCCC)[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]1NC(C)=O.
What is the InChIKey of N-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The InChIKey is OAIGGESLLAJOPO-XXTHSBEZSA-N. The full InChI is InChI=1S/C25H42N2O3/c1-5-7-9-11-13-15-19-17-20(16-14-12-10-8-6-2)23(26-18(3)28)22-21(19)24(29)27(4)25(22)30/h17,19,21-23H,5-16H2,1-4H3,(H,26,28)/t19-,21-,22-,23+/m0/s1.
What are the key properties of N-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
N-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide has a molecular weight of 418.62 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,7S,7aS)-5,7-diheptyl-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide is sourced from PubChem (CID 11235468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).