5-bromo-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile

C21H21BrN4O — CID 171995904

IUPAC5-bromo-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(Br)cnc1N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H21BrN4O/c22-19-11-18(12-23)20(24-13-19)25-8-6-16(7-9-25)21(27)26-10-5-15-3-1-2-4-17(15)14-26/h1-4,11,13,16H,5-10,14H2
InChIKeyBLYROPPQBXBKHO-UHFFFAOYSA-N
MW425.33 g/mol
LogP3.52
Rot. Bonds2

About 5-bromo-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile

5-bromo-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 171995904) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is 5-bromo-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID171995904
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC Name5-bromo-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(Br)cnc1N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H21BrN4O/c22-19-11-18(12-23)20(24-13-19)25-8-6-16(7-9-25)21(27)26-10-5-15-3-1-2-4-17(15)14-26/h1-4,11,13,16H,5-10,14H2
InChIKeyBLYROPPQBXBKHO-UHFFFAOYSA-N
XLogP3.52
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1'-Acetyl-4-cyano-1',2',3',4',5',6'-hexahydro-[3,4']bipyridinyl-5-yl)-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid amide
CID 117667718
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(5-cyanopyridin-2-yl)piperidine-4-carboxamide
CID 153682088
(3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(5-cyanopyridin-2-yl)-3-methylpiperidine-4-carboxamide
CID 157664081
[1-[(4-Bromophenyl)methyl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;hydrobromide
CID 76315814
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 4883619
2-[(4aR,8aS)-2-oxo-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile
CID 164642325
6-[4-[4-(4-Fluorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 141274940
N-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide
CID 138586378
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 9225527
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 9225529
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 9225531
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 9225533

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-bromo-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile (CID 171995904) is 5-bromo-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-bromo-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-bromo-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile is N#Cc1cc(Br)cnc1N1CCC(C(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 5-bromo-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is BLYROPPQBXBKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O/c22-19-11-18(12-23)20(24-13-19)25-8-6-16(7-9-25)21(27)26-10-5-15-3-1-2-4-17(15)14-26/h1-4,11,13,16H,5-10,14H2.
What are the key properties of 5-bromo-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile?
5-bromo-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 425.33 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 171995904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).