[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C20H28N2O3 — CID 95552384

IUPAC[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESCCN1Cc2ccccc2C[C@@H]1C(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C20H28N2O3/c1-2-21-10-14-6-4-3-5-13(14)7-17(21)20(25)22-11-15-8-18(23)19(24)9-16(15)12-22/h3-6,15-19,23-24H,2,7-12H2,1H3/t15-,16+,17-,18+,19+/m1/s1
InChIKeyUZGZTCRTFOGQBO-LFDJNIOPSA-N
MW344.46 g/mol
LogP1.02
Rot. Bonds2

About [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 95552384) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

Compound Name[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
PubChem CID95552384
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESCCN1Cc2ccccc2C[C@@H]1C(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C20H28N2O3/c1-2-21-10-14-6-4-3-5-13(14)7-17(21)20(25)22-11-15-8-18(23)19(24)9-16(15)12-22/h3-6,15-19,23-24H,2,7-12H2,1H3/t15-,16+,17-,18+,19+/m1/s1
InChIKeyUZGZTCRTFOGQBO-LFDJNIOPSA-N
XLogP1.02
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The IUPAC name of [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 95552384) is [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.
What is the SMILES notation for [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The canonical SMILES for [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is CCN1Cc2ccccc2C[C@@H]1C(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1.
What is the InChIKey of [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The InChIKey is UZGZTCRTFOGQBO-LFDJNIOPSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-2-21-10-14-6-4-3-5-13(14)7-17(21)20(25)22-11-15-8-18(23)19(24)9-16(15)12-22/h3-6,15-19,23-24H,2,7-12H2,1H3/t15-,16+,17-,18+,19+/m1/s1.
What are the key properties of [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 344.46 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 95552384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).