(2R,3S)-3-(4-ethynylphenyl)-N-quinolin-8-ylazetidine-2-carboxamide

C21H17N3O — CID 176615733

IUPAC(2R,3S)-3-(4-ethynylphenyl)-N-quinolin-8-ylazetidine-2-carboxamide
SMILESC#Cc1ccc([C@H]2CN[C@H]2C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C21H17N3O/c1-2-14-8-10-15(11-9-14)17-13-23-20(17)21(25)24-18-7-3-5-16-6-4-12-22-19(16)18/h1,3-12,17,20,23H,13H2,(H,24,25)/t17-,20-/m1/s1
InChIKeyNYVVNNSMOCJGSQ-YLJYHZDGSA-N
MW327.39 g/mol
LogP2.91
Rot. Bonds3

About (2R,3S)-3-(4-ethynylphenyl)-N-quinolin-8-ylazetidine-2-carboxamide

(2R,3S)-3-(4-ethynylphenyl)-N-quinolin-8-ylazetidine-2-carboxamide (PubChem CID 176615733) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is (2R,3S)-3-(4-ethynylphenyl)-N-quinolin-8-ylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-3-(4-ethynylphenyl)-N-quinolin-8-ylazetidine-2-carboxamide
PubChem CID176615733
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name(2R,3S)-3-(4-ethynylphenyl)-N-quinolin-8-ylazetidine-2-carboxamide
SMILESC#Cc1ccc([C@H]2CN[C@H]2C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C21H17N3O/c1-2-14-8-10-15(11-9-14)17-13-23-20(17)21(25)24-18-7-3-5-16-6-4-12-22-19(16)18/h1,3-12,17,20,23H,13H2,(H,24,25)/t17-,20-/m1/s1
InChIKeyNYVVNNSMOCJGSQ-YLJYHZDGSA-N
XLogP2.91
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-phenyl-N-quinolin-8-ylpyrrolidine-3-carboxamide
CID 175826709
N-quinolin-8-ylcyclohexanecarboxamide
CID 835933
cis-(2S,6R)-2,6-diphenyl-N-quinolin-8-ylcyclohexane-1-carboxamide
CID 177490344
(2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-N-quinolin-8-ylpyrrolidine-2-carboxamide
CID 177228252
N-quinolin-8-ylpiperidine-2-carboxamide
CID 18071566
(2S,4S)-2-methyl-N-quinolin-8-ylpiperidine-4-carboxamide;hydrochloride
CID 120631987
1-N-cyclopropyl-4-N-quinolin-8-ylcyclohexane-1,4-dicarboxamide
CID 109144816
2-N,3-N-di(quinolin-8-yl)bicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 135023876
2-N-phenyl-1-N-quinolin-8-ylcyclopropane-1,2-dicarboxamide
CID 109140873
3-(4-carbamoylphenyl)-1-prop-2-enoyl-N-quinolin-8-ylazetidine-2-carboxamide
CID 177188397
1-(4-cyanophenyl)-5-oxo-N-quinolin-8-ylpyrrolidine-3-carboxamide
CID 113192052
2,4-dinaphthalen-1-yl-N-quinolin-8-ylcyclobutane-1-carboxamide
CID 102230878

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-ethynylphenyl)-N-quinolin-8-ylazetidine-2-carboxamide?
The IUPAC name of (2R,3S)-3-(4-ethynylphenyl)-N-quinolin-8-ylazetidine-2-carboxamide (CID 176615733) is (2R,3S)-3-(4-ethynylphenyl)-N-quinolin-8-ylazetidine-2-carboxamide.
What is the SMILES notation for (2R,3S)-3-(4-ethynylphenyl)-N-quinolin-8-ylazetidine-2-carboxamide?
The canonical SMILES for (2R,3S)-3-(4-ethynylphenyl)-N-quinolin-8-ylazetidine-2-carboxamide is C#Cc1ccc([C@H]2CN[C@H]2C(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of (2R,3S)-3-(4-ethynylphenyl)-N-quinolin-8-ylazetidine-2-carboxamide?
The InChIKey is NYVVNNSMOCJGSQ-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H17N3O/c1-2-14-8-10-15(11-9-14)17-13-23-20(17)21(25)24-18-7-3-5-16-6-4-12-22-19(16)18/h1,3-12,17,20,23H,13H2,(H,24,25)/t17-,20-/m1/s1.
What are the key properties of (2R,3S)-3-(4-ethynylphenyl)-N-quinolin-8-ylazetidine-2-carboxamide?
(2R,3S)-3-(4-ethynylphenyl)-N-quinolin-8-ylazetidine-2-carboxamide has a molecular weight of 327.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-ethynylphenyl)-N-quinolin-8-ylazetidine-2-carboxamide is sourced from PubChem (CID 176615733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).