1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide

C19H23IN4O2 — CID 59617728

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide
SMILESCN(C)C(=O)c1cn(CC2CN3CCN2CC3)c2ccc(I)cc2c1=O
InChIInChI=1S/C19H23IN4O2/c1-21(2)19(26)16-12-24(11-14-10-22-5-7-23(14)8-6-22)17-4-3-13(20)9-15(17)18(16)25/h3-4,9,12,14H,5-8,10-11H2,1-2H3
InChIKeyMJWLQTMORFBMTN-UHFFFAOYSA-N
MW466.32 g/mol
LogP1.31
Rot. Bonds3

About 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide

1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide (PubChem CID 59617728) has the molecular formula C19H23IN4O2 and a molecular weight of 466.32 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide
PubChem CID59617728
Molecular FormulaC19H23IN4O2
Molecular Weight466.32 g/mol
Exact Mass466.09
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide
SMILESCN(C)C(=O)c1cn(CC2CN3CCN2CC3)c2ccc(I)cc2c1=O
InChIInChI=1S/C19H23IN4O2/c1-21(2)19(26)16-12-24(11-14-10-22-5-7-23(14)8-6-22)17-4-3-13(20)9-15(17)18(16)25/h3-4,9,12,14H,5-8,10-11H2,1-2H3
InChIKeyMJWLQTMORFBMTN-UHFFFAOYSA-N
XLogP1.31
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide with MolForge

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Related Compounds

2-{4-[3-(1,4-dioxooctahydro-2H-pyrido[1,2-a]pyrazin-2-yl)propyl]-1-piperazinyl}-N-propylbenzamide
CID 10813647
7-[3-(4-Phenylpiperazin-1-yl)propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 129103311
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-oxo-1H-quinoline-3-carboxamide
CID 44371760
N-(1-azabicyclo[3.3.1]nonan-4-yl)-4-oxo-1H-quinoline-3-carboxamide
CID 44371771
1-Cyclohexyl-4-oxoquinoline-3-carboxamide
CID 2729104
5-methyl-1-[1-[(4-oxo-1H-quinolin-2-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione
CID 162670923
microRNA-21-IN-1
CID 163409128
1-Ethyl-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxamide
CID 478763
1-Ethyl-7-iodo-4-oxo-quinoline-3-carboxamide
CID 478768
N,N-dibenzyl-1-methyl-4-oxoquinoline-3-carboxamide
CID 17715429
N-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride
CID 90664667
1-[3-(Dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride
CID 90674936

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide (CID 59617728) is 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide is CN(C)C(=O)c1cn(CC2CN3CCN2CC3)c2ccc(I)cc2c1=O.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide?
The InChIKey is MJWLQTMORFBMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN4O2/c1-21(2)19(26)16-12-24(11-14-10-22-5-7-23(14)8-6-22)17-4-3-13(20)9-15(17)18(16)25/h3-4,9,12,14H,5-8,10-11H2,1-2H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide?
1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 466.32 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 59617728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).