5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide

C17H21ClN5O+ — CID 142101647

IUPAC5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide
SMILESNc1c(Cl)cc(C(=O)NCC2C[NH+]3CCN2CC3)c2ncccc12
InChIInChI=1S/C17H20ClN5O/c18-14-8-13(16-12(15(14)19)2-1-3-20-16)17(24)21-9-11-10-22-4-6-23(11)7-5-22/h1-3,8,11H,4-7,9-10,19H2,(H,21,24)/p+1
InChIKeyGEAFRXCOLIBYNP-UHFFFAOYSA-O
MW346.84 g/mol
LogP-0.22
Rot. Bonds3

About 5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide

5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide (PubChem CID 142101647) has the molecular formula C17H21ClN5O+ and a molecular weight of 346.84 g/mol. Its IUPAC name is 5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide.

Molecular Properties

Compound Name5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide
PubChem CID142101647
Molecular FormulaC17H21ClN5O+
Molecular Weight346.84 g/mol
Exact Mass346.14
IUPAC Name5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide
SMILESNc1c(Cl)cc(C(=O)NCC2C[NH+]3CCN2CC3)c2ncccc12
InChIInChI=1S/C17H20ClN5O/c18-14-8-13(16-12(15(14)19)2-1-3-20-16)17(24)21-9-11-10-22-4-6-23(11)7-5-22/h1-3,8,11H,4-7,9-10,19H2,(H,21,24)/p+1
InChIKeyGEAFRXCOLIBYNP-UHFFFAOYSA-O
XLogP-0.22
TPSA75.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide with MolForge

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Related Compounds

6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide
CID 10872494
5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162041482
5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
CID 86273792
5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
CID 86273064
5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide
CID 86272361
5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide
CID 122555447
5-amino-6-chloro-N-[[3-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
CID 86272600
5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide
CID 90459149
5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 161140500
5-bromo-2-chloro-N-[[(2R)-1-pyridin-2-ylpyrrolidin-2-yl]methyl]benzamide
CID 100704484
1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one
CID 158008647
2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 114137909

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide?
The IUPAC name of 5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide (CID 142101647) is 5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide.
What is the SMILES notation for 5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide?
The canonical SMILES for 5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide is Nc1c(Cl)cc(C(=O)NCC2C[NH+]3CCN2CC3)c2ncccc12.
What is the InChIKey of 5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide?
The InChIKey is GEAFRXCOLIBYNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20ClN5O/c18-14-8-13(16-12(15(14)19)2-1-3-20-16)17(24)21-9-11-10-22-4-6-23(11)7-5-22/h1-3,8,11H,4-7,9-10,19H2,(H,21,24)/p+1.
What are the key properties of 5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide?
5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide has a molecular weight of 346.84 g/mol, XLogP of -0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide is sourced from PubChem (CID 142101647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).