[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid

C26H39N3O5 — CID 172910392

IUPAC[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid
SMILESCO[C@@H]1C[C@H]2CN(C(=O)C3CCN(C(=O)c4ccccc4C)CC3)C[C@H]2C[C@H]1N(C)C.O=CO
InChIInChI=1S/C25H37N3O3.CH2O2/c1-17-7-5-6-8-21(17)25(30)27-11-9-18(10-12-27)24(29)28-15-19-13-22(26(2)3)23(31-4)14-20(19)16-28;2-1-3/h5-8,18-20,22-23H,9-16H2,1-4H3;1H,(H,2,3)/t19-,20+,22-,23-;/m1./s1
InChIKeyZZLKXWONEIAUJJ-FLIRWYAISA-N
MW473.61 g/mol
LogP2.36
Rot. Bonds4

About [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid

[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid (PubChem CID 172910392) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid
PubChem CID172910392
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Name[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid
SMILESCO[C@@H]1C[C@H]2CN(C(=O)C3CCN(C(=O)c4ccccc4C)CC3)C[C@H]2C[C@H]1N(C)C.O=CO
InChIInChI=1S/C25H37N3O3.CH2O2/c1-17-7-5-6-8-21(17)25(30)27-11-9-18(10-12-27)24(29)28-15-19-13-22(26(2)3)23(31-4)14-20(19)16-28;2-1-3/h5-8,18-20,22-23H,9-16H2,1-4H3;1H,(H,2,3)/t19-,20+,22-,23-;/m1./s1
InChIKeyZZLKXWONEIAUJJ-FLIRWYAISA-N
XLogP2.36
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid?
The IUPAC name of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid (CID 172910392) is [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid.
What is the SMILES notation for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid?
The canonical SMILES for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid is CO[C@@H]1C[C@H]2CN(C(=O)C3CCN(C(=O)c4ccccc4C)CC3)C[C@H]2C[C@H]1N(C)C.O=CO.
What is the InChIKey of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid?
The InChIKey is ZZLKXWONEIAUJJ-FLIRWYAISA-N. The full InChI is InChI=1S/C25H37N3O3.CH2O2/c1-17-7-5-6-8-21(17)25(30)27-11-9-18(10-12-27)24(29)28-15-19-13-22(26(2)3)23(31-4)14-20(19)16-28;2-1-3/h5-8,18-20,22-23H,9-16H2,1-4H3;1H,(H,2,3)/t19-,20+,22-,23-;/m1./s1.
What are the key properties of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid?
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid has a molecular weight of 473.61 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid is sourced from PubChem (CID 172910392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).