[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone

C23H30N2O4 — CID 172655794

IUPAC[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
SMILESCOc1ccc(-c2ccc(C(=O)N3C[C@H]4C[C@@H](N(C)C)[C@H](OC)C[C@H]4C3)o2)cc1
InChIInChI=1S/C23H30N2O4/c1-24(2)19-11-16-13-25(14-17(16)12-22(19)28-4)23(26)21-10-9-20(29-21)15-5-7-18(27-3)8-6-15/h5-10,16-17,19,22H,11-14H2,1-4H3/t16-,17+,19-,22-/m1/s1
InChIKeyRHGRVWYPZOTAPA-ZRAXVTTISA-N
MW398.50 g/mol
LogP3.38
Rot. Bonds5

About [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone

[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone (PubChem CID 172655794) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 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]-[5-(4-methoxyphenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
PubChem CID172655794
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
SMILESCOc1ccc(-c2ccc(C(=O)N3C[C@H]4C[C@@H](N(C)C)[C@H](OC)C[C@H]4C3)o2)cc1
InChIInChI=1S/C23H30N2O4/c1-24(2)19-11-16-13-25(14-17(16)12-22(19)28-4)23(26)21-10-9-20(29-21)15-5-7-18(27-3)8-6-15/h5-10,16-17,19,22H,11-14H2,1-4H3/t16-,17+,19-,22-/m1/s1
InChIKeyRHGRVWYPZOTAPA-ZRAXVTTISA-N
XLogP3.38
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone with MolForge

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Related Compounds

[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 70706506
[5-(4-methoxyphenyl)furan-2-yl]-pyrrolidin-1-ylmethanone
CID 53015377
(3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172660210
[5-(4-methoxyphenyl)furan-2-yl]-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 56721031
[3-(4-methoxyanilino)piperidin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 45204907
(6S)-4-[5-(4-methoxyphenyl)furan-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
CID 42274003
[(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
(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172670141
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride
CID 172912642
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 110107932
[5-(4-aminophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 100804498
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

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]-[5-(4-methoxyphenyl)furan-2-yl]methanone?
The IUPAC name of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone (CID 172655794) is [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone.
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]-[5-(4-methoxyphenyl)furan-2-yl]methanone?
The canonical SMILES for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone is COc1ccc(-c2ccc(C(=O)N3C[C@H]4C[C@@H](N(C)C)[C@H](OC)C[C@H]4C3)o2)cc1.
What is the InChIKey of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone?
The InChIKey is RHGRVWYPZOTAPA-ZRAXVTTISA-N. The full InChI is InChI=1S/C23H30N2O4/c1-24(2)19-11-16-13-25(14-17(16)12-22(19)28-4)23(26)21-10-9-20(29-21)15-5-7-18(27-3)8-6-15/h5-10,16-17,19,22H,11-14H2,1-4H3/t16-,17+,19-,22-/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]-[5-(4-methoxyphenyl)furan-2-yl]methanone?
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone has a molecular weight of 398.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 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]-[5-(4-methoxyphenyl)furan-2-yl]methanone is sourced from PubChem (CID 172655794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).