1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methanone

C19H26BrN3O — CID 172880417

IUPAC1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccc(Br)cn2)CC1)N1CC2CCCCC2C1
InChIInChI=1S/C19H26BrN3O/c20-17-5-6-18(21-11-17)22-9-7-14(8-10-22)19(24)23-12-15-3-1-2-4-16(15)13-23/h5-6,11,14-16H,1-4,7-10,12-13H2
InChIKeyPYXVIAHKDJOBSB-UHFFFAOYSA-N
MW392.34 g/mol
LogP3.71
Rot. Bonds2

About 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methanone

1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methanone (PubChem CID 172880417) has the molecular formula C19H26BrN3O and a molecular weight of 392.34 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methanone
PubChem CID172880417
Molecular FormulaC19H26BrN3O
Molecular Weight392.34 g/mol
Exact Mass391.13
IUPAC Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccc(Br)cn2)CC1)N1CC2CCCCC2C1
InChIInChI=1S/C19H26BrN3O/c20-17-5-6-18(21-11-17)22-9-7-14(8-10-22)19(24)23-12-15-3-1-2-4-16(15)13-23/h5-6,11,14-16H,1-4,7-10,12-13H2
InChIKeyPYXVIAHKDJOBSB-UHFFFAOYSA-N
XLogP3.71
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 171991173
1-(5-bromo-2-pyridinyl)azocane
CID 55137358
(3-aminocyclopentyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 66009179
5-bromo-2-piperidin-1-ylpyridine;hydrochloride
CID 53217409
[1-(5-bromo-2-pyridinyl)azetidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 172880789
[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone
CID 55930430
[(1S,2R)-2-aminocyclopentyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 124510950
[(1R,2R)-2-aminocyclopentyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 124510949
1-(5-bromo-2-pyridinyl)-4-methylazepane
CID 55249997
(3R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148072
(3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703193
1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171992718

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methanone?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methanone (CID 172880417) is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methanone.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methanone?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methanone is O=C(C1CCN(c2ccc(Br)cn2)CC1)N1CC2CCCCC2C1.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methanone?
The InChIKey is PYXVIAHKDJOBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O/c20-17-5-6-18(21-11-17)22-9-7-14(8-10-22)19(24)23-12-15-3-1-2-4-16(15)13-23/h5-6,11,14-16H,1-4,7-10,12-13H2.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methanone?
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methanone has a molecular weight of 392.34 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methanone is sourced from PubChem (CID 172880417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).