[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone

C24H30N2O4 — CID 172673874

IUPAC[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone
SMILESCc1ccc(-c2ccc(C(=O)N3C[C@H]4C[C@@H](N5CCOCC5)[C@H](O)C[C@H]4C3)cc2)o1
InChIInChI=1S/C24H30N2O4/c1-16-2-7-23(30-16)17-3-5-18(6-4-17)24(28)26-14-19-12-21(22(27)13-20(19)15-26)25-8-10-29-11-9-25/h2-7,19-22,27H,8-15H2,1H3/t19-,20+,21-,22-/m1/s1
InChIKeyUXXVWOBDEZWIAI-CIAFKFPVSA-N
MW410.51 g/mol
LogP2.80
Rot. Bonds3

About [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone

[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone (PubChem CID 172673874) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone
PubChem CID172673874
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone
SMILESCc1ccc(-c2ccc(C(=O)N3C[C@H]4C[C@@H](N5CCOCC5)[C@H](O)C[C@H]4C3)cc2)o1
InChIInChI=1S/C24H30N2O4/c1-16-2-7-23(30-16)17-3-5-18(6-4-17)24(28)26-14-19-12-21(22(27)13-20(19)15-26)25-8-10-29-11-9-25/h2-7,19-22,27H,8-15H2,1H3/t19-,20+,21-,22-/m1/s1
InChIKeyUXXVWOBDEZWIAI-CIAFKFPVSA-N
XLogP2.80
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone with MolForge

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Related Compounds

[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone
CID 172672484
[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 110108296
[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-phenyl-1H-imidazol-5-yl)methanone
CID 172662882
[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-tert-butylpyrrol-3-yl)methanone
CID 172663796
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid
CID 172913347
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-naphthalen-2-yloxyethanone
CID 172669806
[4-(5-methylfuran-2-yl)phenyl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 118793305
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[1,5-a]pyridin-6-yl)methanone
CID 172667729
(4-methylphenyl)-(3-morpholin-4-ylpiperidin-1-yl)methanone
CID 121451758
1,3-dimethyl-8-[4-(5-methylfuran-2-yl)benzoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 131916713
2-methyl-8-[4-(5-methylfuran-2-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70773830
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 56909674

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone (CID 172673874) is [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone is Cc1ccc(-c2ccc(C(=O)N3C[C@H]4C[C@@H](N5CCOCC5)[C@H](O)C[C@H]4C3)cc2)o1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone?
The InChIKey is UXXVWOBDEZWIAI-CIAFKFPVSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-16-2-7-23(30-16)17-3-5-18(6-4-17)24(28)26-14-19-12-21(22(27)13-20(19)15-26)25-8-10-29-11-9-25/h2-7,19-22,27H,8-15H2,1H3/t19-,20+,21-,22-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone?
[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone has a molecular weight of 410.51 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone is sourced from PubChem (CID 172673874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).