(3aS,5S,6R,7aR)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

C15H28N2O2 — CID 134712395

IUPAC(3aS,5S,6R,7aR)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCCN1CCCC1CN1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C15H28N2O2/c1-2-17-5-3-4-13(17)10-16-8-11-6-14(18)15(19)7-12(11)9-16/h11-15,18-19H,2-10H2,1H3/t11-,12+,13?,14+,15-
InChIKeyKFFNWGFISQBBDO-IRWZXODSSA-N
MW268.40 g/mol
LogP0.53
Rot. Bonds3

About (3aS,5S,6R,7aR)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

(3aS,5S,6R,7aR)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (PubChem CID 134712395) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is (3aS,5S,6R,7aR)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.

Molecular Properties

Compound Name(3aS,5S,6R,7aR)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
PubChem CID134712395
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name(3aS,5S,6R,7aR)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCCN1CCCC1CN1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C15H28N2O2/c1-2-17-5-3-4-13(17)10-16-8-11-6-14(18)15(19)7-12(11)9-16/h11-15,18-19H,2-10H2,1H3/t11-,12+,13?,14+,15-
InChIKeyKFFNWGFISQBBDO-IRWZXODSSA-N
XLogP0.53
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6R,7aR)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol with MolForge

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Related Compounds

(3aR,5R,6S,7aS)-2-[1-(azepan-1-yl)propan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 132420655
(5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 134400255
(3aS,5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 134400259
2-Butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804448
2-Propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 131059460
2-(1-Aminopropan-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 131123551
rac-(3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)octahydro-1H-isoindole-5,6-diol
CID 131940845

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6R,7aR)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The IUPAC name of (3aS,5S,6R,7aR)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (CID 134712395) is (3aS,5S,6R,7aR)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.
What is the SMILES notation for (3aS,5S,6R,7aR)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The canonical SMILES for (3aS,5S,6R,7aR)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is CCN1CCCC1CN1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1.
What is the InChIKey of (3aS,5S,6R,7aR)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The InChIKey is KFFNWGFISQBBDO-IRWZXODSSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-2-17-5-3-4-13(17)10-16-8-11-6-14(18)15(19)7-12(11)9-16/h11-15,18-19H,2-10H2,1H3/t11-,12+,13?,14+,15-.
What are the key properties of (3aS,5S,6R,7aR)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
(3aS,5S,6R,7aR)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol has a molecular weight of 268.40 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6R,7aR)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is sourced from PubChem (CID 134712395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).