1-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-methoxyisoquinoline

C16H19N3O — CID 25180239

IUPAC1-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-methoxyisoquinoline
SMILESCOc1ccc2ccnc(N3C[C@H]4CC[C@@H]3CN4)c2c1
InChIInChI=1S/C16H19N3O/c1-20-14-5-2-11-6-7-17-16(15(11)8-14)19-10-12-3-4-13(19)9-18-12/h2,5-8,12-13,18H,3-4,9-10H2,1H3/t12-,13-/m1/s1
InChIKeyNFCKAGVOTZBYSW-CHWSQXEVSA-N
MW269.35 g/mol
LogP2.18
Rot. Bonds2

About 1-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-methoxyisoquinoline

1-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-methoxyisoquinoline (PubChem CID 25180239) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 1-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-methoxyisoquinoline.

Molecular Properties

Compound Name1-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-methoxyisoquinoline
PubChem CID25180239
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name1-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-methoxyisoquinoline
SMILESCOc1ccc2ccnc(N3C[C@H]4CC[C@@H]3CN4)c2c1
InChIInChI=1S/C16H19N3O/c1-20-14-5-2-11-6-7-17-16(15(11)8-14)19-10-12-3-4-13(19)9-18-12/h2,5-8,12-13,18H,3-4,9-10H2,1H3/t12-,13-/m1/s1
InChIKeyNFCKAGVOTZBYSW-CHWSQXEVSA-N
XLogP2.18
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(7-methoxyisoquinolin-1-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 106540422
1-(7-methoxyisoquinolin-1-yl)azetidin-3-amine
CID 106540757
1-(2-ethylpiperazin-1-yl)-7-methoxyisoquinoline
CID 106542352
1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 106536320
1-(7-methoxyisoquinolin-1-yl)piperidine-2-carbaldehyde
CID 106542379
[1-(7-methoxyisoquinolin-1-yl)-3-methylpyrrolidin-2-yl]methanamine
CID 106543635
7-methoxy-1-piperazin-1-ylisoquinoline
CID 23155836
[1-(7-methoxyisoquinolin-1-yl)piperidin-4-yl]methanamine
CID 106536607
1-[1-(7-methoxyisoquinolin-1-yl)piperidin-2-yl]ethanone
CID 106536762
[4-(7-methoxyisoquinolin-1-yl)-5-methylmorpholin-2-yl]methanol
CID 106541556
7-methoxy-1-(pyrrolidin-2-ylmethyl)isoquinoline
CID 116995296
7-methoxy-1-pyrrolidin-3-ylisoquinoline
CID 116995292

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-methoxyisoquinoline?
The IUPAC name of 1-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-methoxyisoquinoline (CID 25180239) is 1-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-methoxyisoquinoline.
What is the SMILES notation for 1-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-methoxyisoquinoline?
The canonical SMILES for 1-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-methoxyisoquinoline is COc1ccc2ccnc(N3C[C@H]4CC[C@@H]3CN4)c2c1.
What is the InChIKey of 1-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-methoxyisoquinoline?
The InChIKey is NFCKAGVOTZBYSW-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19N3O/c1-20-14-5-2-11-6-7-17-16(15(11)8-14)19-10-12-3-4-13(19)9-18-12/h2,5-8,12-13,18H,3-4,9-10H2,1H3/t12-,13-/m1/s1.
What are the key properties of 1-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-methoxyisoquinoline?
1-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-methoxyisoquinoline has a molecular weight of 269.35 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-methoxyisoquinoline is sourced from PubChem (CID 25180239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).