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'}

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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).