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

C27H36N2O4 — CID 172911477

IUPAC1-[(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
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CC(c3ccccc3)c3ccccc3)C[C@H]2C[C@H]1N(C)C.O=CO
InChIInChI=1S/C26H34N2O2.CH2O2/c1-27(2)24-14-21-17-28(18-22(21)15-25(24)30-3)26(29)16-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2-1-3/h4-13,21-25H,14-18H2,1-3H3;1H,(H,2,3)/t21-,22+,24-,25-;/m1./s1
InChIKeyWKMPQEMGQBLXIG-HXVAEXSLSA-N
MW452.60 g/mol
LogP3.72
Rot. Bonds6

About 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

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 (PubChem CID 172911477) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 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]-3,3-diphenylpropan-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]-3,3-diphenylpropan-1-one;formic acid
PubChem CID172911477
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name1-[(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
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CC(c3ccccc3)c3ccccc3)C[C@H]2C[C@H]1N(C)C.O=CO
InChIInChI=1S/C26H34N2O2.CH2O2/c1-27(2)24-14-21-17-28(18-22(21)15-25(24)30-3)26(29)16-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2-1-3/h4-13,21-25H,14-18H2,1-3H3;1H,(H,2,3)/t21-,22+,24-,25-;/m1./s1
InChIKeyWKMPQEMGQBLXIG-HXVAEXSLSA-N
XLogP3.72
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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]-3,3-diphenylpropan-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]-3,3-diphenylpropan-1-one;formic acid (CID 172911477) is 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.
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]-3,3-diphenylpropan-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]-3,3-diphenylpropan-1-one;formic acid is CO[C@@H]1C[C@H]2CN(C(=O)CC(c3ccccc3)c3ccccc3)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]-3,3-diphenylpropan-1-one;formic acid?
The InChIKey is WKMPQEMGQBLXIG-HXVAEXSLSA-N. The full InChI is InChI=1S/C26H34N2O2.CH2O2/c1-27(2)24-14-21-17-28(18-22(21)15-25(24)30-3)26(29)16-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2-1-3/h4-13,21-25H,14-18H2,1-3H3;1H,(H,2,3)/t21-,22+,24-,25-;/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]-3,3-diphenylpropan-1-one;formic acid?
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 has a molecular weight of 452.60 g/mol, XLogP of 3.72, 6 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]-3,3-diphenylpropan-1-one;formic acid is sourced from PubChem (CID 172911477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).