1-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone

C16H29N3O3 — CID 156609504

IUPAC1-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone
SMILESCN(CC(=O)N1CC2CC(O)C(O)CC2C1)C1CCNCC1
InChIInChI=1S/C16H29N3O3/c1-18(13-2-4-17-5-3-13)10-16(22)19-8-11-6-14(20)15(21)7-12(11)9-19/h11-15,17,20-21H,2-10H2,1H3
InChIKeyCZQQWWSZLJEAIQ-UHFFFAOYSA-N
MW311.43 g/mol
LogP-0.74
Rot. Bonds3

About 1-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone

1-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone (PubChem CID 156609504) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone.

Molecular Properties

Compound Name1-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone
PubChem CID156609504
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name1-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone
SMILESCN(CC(=O)N1CC2CC(O)C(O)CC2C1)C1CCNCC1
InChIInChI=1S/C16H29N3O3/c1-18(13-2-4-17-5-3-13)10-16(22)19-8-11-6-14(20)15(21)7-12(11)9-19/h11-15,17,20-21H,2-10H2,1H3
InChIKeyCZQQWWSZLJEAIQ-UHFFFAOYSA-N
XLogP-0.74
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone with MolForge

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Related Compounds

1-(azocan-1-yl)-2-[methyl(piperidin-4-yl)amino]ethanone
CID 43607197
1-(3-hydroxypiperidin-1-yl)-2-[methyl(piperidin-4-yl)amino]ethanone;dihydrochloride
CID 154910756
2-[methyl(piperidin-4-yl)amino]-1-piperidin-1-ylethanone;hydrochloride
CID 119913231
2-[azepan-4-yl(methyl)amino]-1-piperidin-1-ylethanone
CID 104979550
1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone
CID 133127141
1-[3-(3-hydroxypropyl)piperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone
CID 122556586
1-[(3S)-3-(3-hydroxypropyl)piperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone
CID 125435498
2-[methyl(oxan-4-yl)amino]-1-piperazin-1-ylethanone
CID 43611217
2-[methyl(pyrrolidin-3-yl)amino]-1-piperidin-1-ylethanone
CID 63301733
1-[3-(3-hydroxypropyl)piperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone;dihydrochloride
CID 154910640
1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride
CID 119922846
1-(3,5-dimethylpiperidin-1-yl)-2-[piperidin-4-yl(propyl)amino]ethanone
CID 60806824

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone?
The IUPAC name of 1-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone (CID 156609504) is 1-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone.
What is the SMILES notation for 1-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone?
The canonical SMILES for 1-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone is CN(CC(=O)N1CC2CC(O)C(O)CC2C1)C1CCNCC1.
What is the InChIKey of 1-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone?
The InChIKey is CZQQWWSZLJEAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-18(13-2-4-17-5-3-13)10-16(22)19-8-11-6-14(20)15(21)7-12(11)9-19/h11-15,17,20-21H,2-10H2,1H3.
What are the key properties of 1-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone?
1-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone has a molecular weight of 311.43 g/mol, XLogP of -0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone is sourced from PubChem (CID 156609504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).