(3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride

C22H29ClN2O4 — CID 138621604

IUPAC(3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
SMILESCl.O=C1[C@H]2CCCC[C@H]2C(=O)N1C1CCCN(CC2COc3ccccc3O2)C1
InChIInChI=1S/C22H28N2O4.ClH/c25-21-17-7-1-2-8-18(17)22(26)24(21)15-6-5-11-23(12-15)13-16-14-27-19-9-3-4-10-20(19)28-16;/h3-4,9-10,15-18H,1-2,5-8,11-14H2;1H/t15?,16?,17-,18+;
InChIKeyHNCVPJUUULPVBN-YOUGUGMVSA-N
MW420.94 g/mol
LogP2.89
Rot. Bonds3

About (3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride

(3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride (PubChem CID 138621604) has the molecular formula C22H29ClN2O4 and a molecular weight of 420.94 g/mol. Its IUPAC name is (3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name(3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
PubChem CID138621604
Molecular FormulaC22H29ClN2O4
Molecular Weight420.94 g/mol
Exact Mass420.18
IUPAC Name(3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
SMILESCl.O=C1[C@H]2CCCC[C@H]2C(=O)N1C1CCCN(CC2COc3ccccc3O2)C1
InChIInChI=1S/C22H28N2O4.ClH/c25-21-17-7-1-2-8-18(17)22(26)24(21)15-6-5-11-23(12-15)13-16-14-27-19-9-3-4-10-20(19)28-16;/h3-4,9-10,15-18H,1-2,5-8,11-14H2;1H/t15?,16?,17-,18+;
InChIKeyHNCVPJUUULPVBN-YOUGUGMVSA-N
XLogP2.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride with MolForge

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Related Compounds

1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione
CID 138621554
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]pyrrolidine-2,5-dione
CID 138621557
1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione
CID 138621440
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methylimidazolidine-2,4-dione
CID 138621671
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-(oxetan-3-yl)imidazolidine-2,4-dione
CID 138621600
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 138621845
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-methylpyrrolidin-2-one
CID 138621844
1-(cyclopropylmethyl)-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione
CID 138621401
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione
CID 138621446
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-4-methylimidazolidin-2-one
CID 138621618
(3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione
CID 138621468
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-methylimidazolidin-2-one
CID 138622091

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?
The IUPAC name of (3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride (CID 138621604) is (3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for (3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?
The canonical SMILES for (3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride is Cl.O=C1[C@H]2CCCC[C@H]2C(=O)N1C1CCCN(CC2COc3ccccc3O2)C1.
What is the InChIKey of (3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?
The InChIKey is HNCVPJUUULPVBN-YOUGUGMVSA-N. The full InChI is InChI=1S/C22H28N2O4.ClH/c25-21-17-7-1-2-8-18(17)22(26)24(21)15-6-5-11-23(12-15)13-16-14-27-19-9-3-4-10-20(19)28-16;/h3-4,9-10,15-18H,1-2,5-8,11-14H2;1H/t15?,16?,17-,18+;.
What are the key properties of (3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?
(3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 138621604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).