4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide

C25H25ClN4O — CID 102494355

IUPAC4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=O)c1cc(Cl)ccn1)c1ccnc2ccccc12
InChIInChI=1S/C25H25ClN4O/c1-2-16-15-30-12-9-17(16)13-23(30)24(29-25(31)22-14-18(26)7-10-28-22)20-8-11-27-21-6-4-3-5-19(20)21/h2-8,10-11,14,16-17,23-24H,1,9,12-13,15H2,(H,29,31)/t16-,17-,23+,24+/m0/s1
InChIKeyDSBNIYFDXWATJG-HHLQZUTDSA-N
MW432.96 g/mol
LogP4.65
Rot. Bonds5

About 4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide

4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide (PubChem CID 102494355) has the molecular formula C25H25ClN4O and a molecular weight of 432.96 g/mol. Its IUPAC name is 4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide
PubChem CID102494355
Molecular FormulaC25H25ClN4O
Molecular Weight432.96 g/mol
Exact Mass432.17
IUPAC Name4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=O)c1cc(Cl)ccn1)c1ccnc2ccccc12
InChIInChI=1S/C25H25ClN4O/c1-2-16-15-30-12-9-17(16)13-23(30)24(29-25(31)22-14-18(26)7-10-28-22)20-8-11-27-21-6-4-3-5-19(20)21/h2-8,10-11,14,16-17,23-24H,1,9,12-13,15H2,(H,29,31)/t16-,17-,23+,24+/m0/s1
InChIKeyDSBNIYFDXWATJG-HHLQZUTDSA-N
XLogP4.65
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 177414834
N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 154719240
N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide
CID 134959549
N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide
CID 132942333
2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide
CID 68702720
1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea
CID 101464009
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 8350
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320
(S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25203360
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate
CID 5018597
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;hydrate
CID 173424954
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;dihydrochloride
CID 18625690

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide?
The IUPAC name of 4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide (CID 102494355) is 4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=O)c1cc(Cl)ccn1)c1ccnc2ccccc12.
What is the InChIKey of 4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide?
The InChIKey is DSBNIYFDXWATJG-HHLQZUTDSA-N. The full InChI is InChI=1S/C25H25ClN4O/c1-2-16-15-30-12-9-17(16)13-23(30)24(29-25(31)22-14-18(26)7-10-28-22)20-8-11-27-21-6-4-3-5-19(20)21/h2-8,10-11,14,16-17,23-24H,1,9,12-13,15H2,(H,29,31)/t16-,17-,23+,24+/m0/s1.
What are the key properties of 4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide?
4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide has a molecular weight of 432.96 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide is sourced from PubChem (CID 102494355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).