1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride

C14H25ClN2O — CID 119788100

IUPAC1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
SMILESCC1(C(=O)N2CC3CCCCC3C2)CCNC1.Cl
InChIInChI=1S/C14H24N2O.ClH/c1-14(6-7-15-10-14)13(17)16-8-11-4-2-3-5-12(11)9-16;/h11-12,15H,2-10H2,1H3;1H
InChIKeyUGWDKQLBLWWUCA-UHFFFAOYSA-N
MW272.82 g/mol
LogP2.06
Rot. Bonds1

About 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride

1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride (PubChem CID 119788100) has the molecular formula C14H25ClN2O and a molecular weight of 272.82 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
PubChem CID119788100
Molecular FormulaC14H25ClN2O
Molecular Weight272.82 g/mol
Exact Mass272.17
IUPAC Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
SMILESCC1(C(=O)N2CC3CCCCC3C2)CCNC1.Cl
InChIInChI=1S/C14H24N2O.ClH/c1-14(6-7-15-10-14)13(17)16-8-11-4-2-3-5-12(11)9-16;/h11-12,15H,2-10H2,1H3;1H
InChIKeyUGWDKQLBLWWUCA-UHFFFAOYSA-N
XLogP2.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.82
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpiperidin-3-yl)methanone
CID 119945501
(3,4-dimethylpyrrolidin-1-yl)-(3-methylpyrrolidin-3-yl)methanone
CID 79180510
(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpyrrolidin-3-yl)methanone
CID 81200158
(4-cyclopentylpiperazin-1-yl)-(3-methylpyrrolidin-3-yl)methanone;dihydrochloride
CID 119843049
azepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
CID 119669541
azetidin-1-yl-(3-methylpyrrolidin-3-yl)methanone
CID 130547014
(3-hydroxypiperidin-1-yl)-(3-methylpyrrolidin-3-yl)methanone
CID 63138941
(3-methylpyrrolidin-3-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119858272
2-[1-(3-methylpyrrolidine-3-carbonyl)azetidin-3-yl]propanoic acid
CID 116682193
(3R)-1-(3-methylpyrrolidine-3-carbonyl)piperidine-3-carboxylic acid
CID 81120931
[3-(methoxymethyl)piperidin-1-yl]-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
CID 119781751
1-(3-methylpyrrolidine-3-carbonyl)piperidine-4-carboxylic acid
CID 63141724

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride (CID 119788100) is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride is CC1(C(=O)N2CC3CCCCC3C2)CCNC1.Cl.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride?
The InChIKey is UGWDKQLBLWWUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O.ClH/c1-14(6-7-15-10-14)13(17)16-8-11-4-2-3-5-12(11)9-16;/h11-12,15H,2-10H2,1H3;1H.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride?
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride has a molecular weight of 272.82 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119788100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).