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

C23H36N2O4 — CID 172896534

IUPAC1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-phenylpentan-1-one;formic acid
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CCCCc3ccccc3)C[C@H]2C[C@H]1N(C)C.O=CO
InChIInChI=1S/C22H34N2O2.CH2O2/c1-23(2)20-13-18-15-24(16-19(18)14-21(20)26-3)22(25)12-8-7-11-17-9-5-4-6-10-17;2-1-3/h4-6,9-10,18-21H,7-8,11-16H2,1-3H3;1H,(H,2,3)/t18-,19+,20-,21-;/m1./s1
InChIKeyKLROQUJPLWRNOO-YMFSJSFGSA-N
MW404.55 g/mol
LogP2.91
Rot. Bonds7

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

1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-phenylpentan-1-one;formic acid (PubChem CID 172896534) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-phenylpentan-1-one;formic acid.

Molecular Properties

Compound Name1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-phenylpentan-1-one;formic acid
PubChem CID172896534
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-phenylpentan-1-one;formic acid
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CCCCc3ccccc3)C[C@H]2C[C@H]1N(C)C.O=CO
InChIInChI=1S/C22H34N2O2.CH2O2/c1-23(2)20-13-18-15-24(16-19(18)14-21(20)26-3)22(25)12-8-7-11-17-9-5-4-6-10-17;2-1-3/h4-6,9-10,18-21H,7-8,11-16H2,1-3H3;1H,(H,2,3)/t18-,19+,20-,21-;/m1./s1
InChIKeyKLROQUJPLWRNOO-YMFSJSFGSA-N
XLogP2.91
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3,3-diphenylpropan-1-one;formic acid
CID 172911477
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
1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid
CID 172912030
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-5-phenylpentan-1-one
CID 56875991
[(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
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
CID 66211030
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone;formic acid
CID 172911322
1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one
CID 134697771
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;formic acid
CID 172910554
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 72940228

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-phenylpentan-1-one;formic acid?
The IUPAC name of 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-phenylpentan-1-one;formic acid (CID 172896534) is 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-phenylpentan-1-one;formic acid.
What is the SMILES notation for 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-phenylpentan-1-one;formic acid?
The canonical SMILES for 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-phenylpentan-1-one;formic acid is CO[C@@H]1C[C@H]2CN(C(=O)CCCCc3ccccc3)C[C@H]2C[C@H]1N(C)C.O=CO.
What is the InChIKey of 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-phenylpentan-1-one;formic acid?
The InChIKey is KLROQUJPLWRNOO-YMFSJSFGSA-N. The full InChI is InChI=1S/C22H34N2O2.CH2O2/c1-23(2)20-13-18-15-24(16-19(18)14-21(20)26-3)22(25)12-8-7-11-17-9-5-4-6-10-17;2-1-3/h4-6,9-10,18-21H,7-8,11-16H2,1-3H3;1H,(H,2,3)/t18-,19+,20-,21-;/m1./s1.
What are the key properties of 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-phenylpentan-1-one;formic acid?
1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-phenylpentan-1-one;formic acid has a molecular weight of 404.55 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-phenylpentan-1-one;formic acid is sourced from PubChem (CID 172896534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).