4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid

C26H41N3O5 — CID 172910778

IUPAC4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CCC(=O)Nc3ccccc3C(C)(C)C)C[C@H]2C[C@H]1N(C)C.O=CO
InChIInChI=1S/C25H39N3O3.CH2O2/c1-25(2,3)19-9-7-8-10-20(19)26-23(29)11-12-24(30)28-15-17-13-21(27(4)5)22(31-6)14-18(17)16-28;2-1-3/h7-10,17-18,21-22H,11-16H2,1-6H3,(H,26,29);1H,(H,2,3)/t17-,18+,21-,22-;/m1./s1
InChIKeyCFCYPXYTNZGANJ-QIIUWFAASA-N
MW475.63 g/mol
LogP3.22
Rot. Bonds6

About 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid

4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid (PubChem CID 172910778) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid.

Molecular Properties

Compound Name4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid
PubChem CID172910778
Molecular FormulaC26H41N3O5
Molecular Weight475.63 g/mol
Exact Mass475.30
IUPAC Name4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CCC(=O)Nc3ccccc3C(C)(C)C)C[C@H]2C[C@H]1N(C)C.O=CO
InChIInChI=1S/C25H39N3O3.CH2O2/c1-25(2,3)19-9-7-8-10-20(19)26-23(29)11-12-24(30)28-15-17-13-21(27(4)5)22(31-6)14-18(17)16-28;2-1-3/h7-10,17-18,21-22H,11-16H2,1-6H3,(H,26,29);1H,(H,2,3)/t17-,18+,21-,22-;/m1./s1
InChIKeyCFCYPXYTNZGANJ-QIIUWFAASA-N
XLogP3.22
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid with MolForge

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Related Compounds

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CID 109037267

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid?
The IUPAC name of 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid (CID 172910778) is 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid.
What is the SMILES notation for 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid?
The canonical SMILES for 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid is CO[C@@H]1C[C@H]2CN(C(=O)CCC(=O)Nc3ccccc3C(C)(C)C)C[C@H]2C[C@H]1N(C)C.O=CO.
What is the InChIKey of 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid?
The InChIKey is CFCYPXYTNZGANJ-QIIUWFAASA-N. The full InChI is InChI=1S/C25H39N3O3.CH2O2/c1-25(2,3)19-9-7-8-10-20(19)26-23(29)11-12-24(30)28-15-17-13-21(27(4)5)22(31-6)14-18(17)16-28;2-1-3/h7-10,17-18,21-22H,11-16H2,1-6H3,(H,26,29);1H,(H,2,3)/t17-,18+,21-,22-;/m1./s1.
What are the key properties of 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid?
4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid has a molecular weight of 475.63 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-tert-butylphenyl)-4-oxobutanamide;formic acid is sourced from PubChem (CID 172910778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).